5-(4-ethylbenzenesulfonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 640364
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1ccc(cc1)CC)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)S(=O)(=O)c1ccc(cc1)CC)C(=O)O
• InChI: InChI=1S/C17H21N3O5S/c1-2-12-3-5-13(6-4-12)26(24,25)19-8-7-15-14(11-19)16(17(22)23)18-20(15)9-10-21/h3-6,21H,2,7-11H2,1H3,(H,22,23)
• InChIKey: VESPPQCGIYETBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylbenzenesulfonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(4-ethylbenzenesulfonyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(4-ethylphenyl)sulfonyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1312356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1206244
• LogD (pH = 7.4): -2.2353845
• Log P: 1.2214713
• 摩尔折射率: 107.6415 cm^3
• 极化性: 37.071568 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.93
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5