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

• ChemBase编号: 483894
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cnccc1)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C21H21N5O3/c27-19(4-3-15-2-1-8-23-12-15)25-11-7-18-17(14-25)20(21(28)29)24-26(18)13-16-5-9-22-10-6-16/h1-2,5-6,8-10,12H,3-4,7,11,13-14H2,(H,28,29)
• InChIKey: CUZCTBPYLMXQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.088918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6242467
• LogD (pH = 7.4): -2.0811288
• Log P: -0.53202504
• 摩尔折射率: 117.5787 cm^3
• 极化性: 40.17993 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.97
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6