44345 <common-name>Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester</common-name> <description nil="true"/> <cas>689293-69-4</cas> <pubchem-id>21904455</pubchem-id> <chemical-formula>C31H36N6O3</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:44:06Z</created-at> <updated-at type="dateTime">2026-03-27T00:32:02Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CN1N=CC(NC(O)=NCCN=C(O)OC(C)(C)C)=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C31H36N6O3</moldb-formula> <moldb-inchi>InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)</moldb-inchi> <moldb-inchikey>BJTYSZPIWGFSKV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">540.668</moldb-average-mass> <moldb-mono-mass type="decimal">540.284889043</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10655140</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM043240</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002109</stoff-ident-id> <susdat-id>NS00006020</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>116.29</moldb-polar-surface-area> <moldb-refractivity>172.03020000000006</moldb-refractivity> <moldb-polarizability>59.620014884196316</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>4.041938186219437</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.3778465490493144</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>5.48</moldb-alogps-logp> <moldb-alogps-logs>-5.24</moldb-alogps-logs> <moldb-alogps-solubility>3.10e-03 g/l</moldb-alogps-solubility> </compound>