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

• ChemBase编号: 656446
• 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)CCc1c[nH]c2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-2-24-17-9-10-23(12-15(17)19(22-24)20(26)27)18(25)8-7-13-11-21-16-6-4-3-5-14(13)16/h3-6,11,21H,2,7-10,12H2,1H3,(H,26,27)
• InChIKey: QCDJJYUXAWXEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26270396
• LogD (pH = 7.4): -1.3782109
• Log P: 2.0784967
• 摩尔折射率: 113.115 cm^3
• 极化性: 39.395493 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: 1.72
• LOG S: -3.34
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5