5-[4-(1H-indol-3-yl)butanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 567589
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1c[nH]c2c1cccc2)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-23-17-9-10-24(12-15(17)19(22-23)20(26)27)18(25)8-4-5-13-11-21-16-7-3-2-6-14(13)16/h2-3,6-7,11,21H,4-5,8-10,12H2,1H3,(H,26,27)
• InChIKey: FBWLJKTWTQOKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-indol-3-yl)butanoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[4-(1H-indol-3-yl)butanoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[4-(1H-indol-3-yl)butanoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17461526
• LogD (pH = 7.4): -1.2903959
• Log P: 2.1662576
• 摩尔折射率: 112.9674 cm^3
• 极化性: 39.3957 Å^3
• 极化表面积: 91.22 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5