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

• ChemBase编号: 549309
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c12c(nn(c1CCN(C(=O)c1scc3c1CCCC3)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H21N3O4S/c22-8-7-21-14-5-6-20(9-13(14)15(19-21)18(24)25)17(23)16-12-4-2-1-3-11(12)10-26-16/h10,22H,1-9H2,(H,24,25)
• InChIKey: GSICEXYZSYDTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1320066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46816072
• LogD (pH = 7.4): -1.5835123
• Log P: 1.8732264
• 摩尔折射率: 109.2919 cm^3
• 极化性: 36.193317 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4