5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 639332
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C26H28N6O2/c1-34-19-6-4-5-17(13-19)14-32-23-11-12-31(16-24-28-21-7-2-3-8-22(21)29-24)15-20(23)25(30-32)26(33)27-18-9-10-18/h2-8,13,18H,9-12,14-16H2,1H3,(H,27,33)(H,28,29)
• InChIKey: WCRUFXWYUUTTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1929214
• LogD (pH = 7.4): 2.639908
• Log P: 2.6501217
• Molar Refractivity: 141.5418 cm^3
• Polarizability: 50.635273 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.66
• LOG S: -5.47
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6