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

• ChemBase编号: 643637
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(O)ccc1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23N3O4/c27-18-10-4-9-17(14-18)22(28)25-13-11-20-19(15-25)21(23(29)30)24-26(20)12-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,27H,5,8,11-13,15H2,(H,29,30)
• InChIKey: GGMFPGJEAZPAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxybenzoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-hydroxybenzoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-hydroxybenzoyl)-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: 3.1322134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0108936
• LogD (pH = 7.4): -0.120582104
• Log P: 3.3523304
• 摩尔折射率: 124.577 cm^3
• 极化性: 42.278316 Å^3
• 极化表面积: 95.66 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: 2.02
• LOG S: -3.3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6