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

• ChemBase编号: 570030
• 分子式: C14H16N4O5S
• 平均质量: 352.36564
• 单一同位素质量: 352.08414063
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1cnccc1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)S(=O)(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C14H16N4O5S/c19-7-6-18-12-3-5-17(9-11(12)13(16-18)14(20)21)24(22,23)10-2-1-4-15-8-10/h1-2,4,8,19H,3,5-7,9H2,(H,20,21)
• InChIKey: JAOMAOTVFPRZEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1350908
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2960808
• LogD (pH = 7.4): -4.4110107
• Log P: -0.95419115
• 摩尔折射率: 95.8424 cm^3
• 极化性: 32.659058 Å^3
• 极化表面积: 125.62 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: 7
• 质子供体: 2
• Log P: -0.96
• LOG S: -0.95
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 4