Mrv1652306031608362D          

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M  END
> <DATABASE_ID>
CHEM044824

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(O)=NCC(C)C1=NC2=C(OC3=CC=C(C)C=C3)C(CC)=NN2N1

> <INCHI_IDENTIFIER>
InChI=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_KEY>
TXAVDMQSKACRIU-UHFFFAOYSA-N

> <FORMULA>
C41H61N5O3

> <MOLECULAR_WEIGHT>
671.971

> <EXACT_MASS>
671.477440844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
83.62044035551557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[6-ethyl-7-(4-methylphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl}-2-(octadecyloxy)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
11.808700000000005

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.517229126986138

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.395713242178765

> <JCHEM_PKA_STRONGEST_BASIC>
5.116125341315319

> <JCHEM_POLAR_SURFACE_AREA>
97.03000000000002

> <JCHEM_REFRACTIVITY>
222.31689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[6-ethyl-7-(4-methylphenoxy)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl}-2-(octadecyloxy)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
142859-67-4

$$$$