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

• ChemBase编号: 455393
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)C)NCc1cccnc1
• InChI: InChI=1S/C23H24N6O/c1-28-21-8-10-29(14-18-11-17-6-2-3-7-20(17)26-18)15-19(21)22(27-28)23(30)25-13-16-5-4-9-24-12-16/h2-7,9,11-12,26H,8,10,13-15H2,1H3,(H,25,30)
• InChIKey: JOSRRMUEWPZIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-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-indol-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-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: 14.015921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30286923
• LogD (pH = 7.4): 1.6648542
• Log P: 1.7838944
• 摩尔折射率: 128.437 cm^3
• 极化性: 45.15528 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: 1.66
• LOG S: -5.05
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5