1-(3-phenylpropyl)-5-(1H-1,2,4-triazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 596899
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1ncn[nH]1)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ncn[nH]1)CCCc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c26-18(17-20-12-21-22-17)24-10-8-15-14(11-24)16(19(27)28)23-25(15)9-4-7-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,27,28)(H,20,21,22)
• InChIKey: AVTXZQSYIRKYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-5-(1H-1,2,4-triazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(3-phenylpropyl)-5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(3-phenylpropyl)-5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1318214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.77373326
• LogD (pH = 7.4): -2.916134
• Log P: 1.651105
• 摩尔折射率: 114.9348 cm^3
• 极化性: 37.677563 Å^3
• 极化表面积: 117.0 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: 2
• Log P: 0.37
• LOG S: -2.29
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 6