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

• ChemBase编号: 354810
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)C)NCc1cccnc1
• InChI: InChI=1S/C22H23N7O/c1-28-19-8-10-29(14-20-25-17-6-2-3-7-18(17)26-20)13-16(19)21(27-28)22(30)24-12-15-5-4-9-23-11-15/h2-7,9,11H,8,10,12-14H2,1H3,(H,24,30)(H,25,26)
• InChIKey: IXNGWLZARMFBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.478906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57508034
• LogD (pH = 7.4): 1.1126096
• Log P: 1.124556
• 摩尔折射率: 125.7105 cm^3
• 极化性: 44.262035 Å^3
• 极化表面积: 91.73 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: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.38
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5