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

• ChemBase编号: 842854
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(nn(c1CCN(C2)C(=O)C/C=C/C)CCCc1ccccc1)C(=O)O
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-2-3-11-19(25)23-14-12-18-17(15-23)20(21(26)27)22-24(18)13-7-10-16-8-5-4-6-9-16/h2-6,8-9H,7,10-15H2,1H3,(H,26,27)/b3-2+
• InChIKey: SNEYSDLQUGWGOK-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1322234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68825233
• LogD (pH = 7.4): -0.42723817
• Log P: 3.0294728
• 摩尔折射率: 116.8711 cm^3
• 极化性: 39.408607 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7