N-(2-(6-ethyl-7-(4-methylphenoxy)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl)-2-octadecyloxybenzamide (CHEM044824)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:36:13 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044824
Identification
Common NameN-(2-(6-ethyl-7-(4-methylphenoxy)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl)-2-octadecyloxybenzamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{2-[6-ethyl-7-(4-methylphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl}-2-(octadecyloxy)benzene-1-carboximidateGenerator
Chemical FormulaC41H61N5O3
Average Molecular Mass671.971 g/mol
Monoisotopic Mass671.477 g/mol
CAS Registry Number142859-67-4
IUPAC NameN-{2-[6-ethyl-7-(4-methylphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl}-2-(octadecyloxy)benzene-1-carboximidic acid
Traditional NameN-{2-[6-ethyl-7-(4-methylphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl}-2-(octadecyloxy)benzenecarboximidic acid
SMILESCCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(O)=NCC(C)C1=NC2=C(OC3=CC=C(C)C=C3)C(CC)=NN2N1
InChI IdentifierInChI=1S/C41H61N5O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-48-37-25-22-21-24-35(37)41(47)42-31-33(4)39-43-40-38(36(6-2)44-46(40)45-39)49-34-28-26-32(3)27-29-34/h21-22,24-29,33H,5-20,23,30-31H2,1-4H3,(H,42,47)(H,43,45)
InChI KeyTXAVDMQSKACRIU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDiarylethers
Alternative Parents
Substituents
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • 1,2,4-triazole
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.2e-05 g/LALOGPS
logP9.42ALOGPS
logP11.81ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)7.4ChemAxon
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.03 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity222.32 m³·mol⁻¹ChemAxon
Polarizability83.62 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0192118000-d1f5376a5e171cfee38bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc3-2983021000-1bd03949cf9bc9b84bdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0nmi-4963000000-e63a39493ef7c503863eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0112309000-c3c4a28274778057916cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avv-1449506000-37b2511b93293bc926a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2910000000-8f253662333f561220d0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available