1-(3-phenylpropyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 685257
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C22H22N4O3/c27-21(17-9-4-11-23-14-17)25-13-10-19-18(15-25)20(22(28)29)24-26(19)12-5-8-16-6-2-1-3-7-16/h1-4,6-7,9,11,14H,5,8,10,12-13,15H2,(H,28,29)
• InChIKey: GJCPAQAGYPUCTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0060685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15995982
• LogD (pH = 7.4): -1.006583
• Log P: 1.7001921
• 摩尔折射率: 120.4392 cm^3
• 极化性: 40.775158 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.07
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6