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

• ChemBase编号: 679374
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]cnc1)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnc[nH]1)CCCc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-19(16-11-21-13-22-16)24-10-8-17-15(12-24)18(20(27)28)23-25(17)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10,12H2,(H,21,22)(H,27,28)
• InChIKey: BHGSXYNVGUMRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3H-imidazole-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(1H-imidazol-5-ylcarbonyl)-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: 3.1291163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23666233
• LogD (pH = 7.4): -1.3718407
• Log P: 0.66638094
• 摩尔折射率: 115.4284 cm^3
• 极化性: 38.524025 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.93
• LOG S: -2.76
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6