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

• ChemBase编号: 549905
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)C)NCc1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-28-20-11-12-29(15-21-25-18-9-5-6-10-19(18)26-21)14-17(20)22(27-28)23(30)24-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,30)(H,25,26)
• InChIKey: YCVUVVBDZAMZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-benzyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-benzyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-N-benzyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.479078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8652798
• LogD (pH = 7.4): 2.3312957
• Log P: 2.3422284
• 摩尔折射率: 127.8674 cm^3
• 极化性: 45.170723 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -5.0
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5