1-(cyclopropylmethyl)-5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 438187
• Molecular Formular: C28H31N7O2
• Molecular Mass: 497.59144
• Monoisotopic Mass: 497.25392327
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(nc2c1cccc2)C)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C28H31N7O2/c1-19-31-23-7-2-3-8-25(23)34(19)15-12-26(36)33-14-11-24-22(18-33)27(32-35(24)17-20-9-10-20)28(37)30-16-21-6-4-5-13-29-21/h2-8,13,20H,9-12,14-18H2,1H3,(H,30,37)
• InChIKey: DDZCJGAQYVHSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9747734
• LogD (pH = 7.4): 1.6503081
• Log P: 1.6741883
• Molar Refractivity: 150.9976 cm^3
• Polarizability: 54.26459 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.49
• LOG S: -7.13
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 8