3-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 734506
• 分子式: C15H19N3O6S
• 平均质量: 369.39286
• 单一同位素质量: 369.09945634
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)CCO)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ncc(c1)CCO)C(=O)O
• InChI: InChI=1S/C15H19N3O6S/c1-24-5-3-17-25(22,23)14-7-12(15(20)21)6-13(8-14)18-10-11(2-4-19)9-16-18/h6-10,17,19H,2-5H2,1H3,(H,20,21)
• InChIKey: DFESSGFALSGPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[4-(2-hydroxyethyl)pyrazol-1-yl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• LogD (pH = 7.4): -3.3195496
• Log P: 0.020689994
• 摩尔折射率: 91.3449 cm^3
• 极化性: 35.57667 Å^3
• 极化表面积: 130.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.6136622
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8651925

Provided by Chembridge

• Log P: 0.1
• LOG S: -1.98
• 极化表面积: 130.75 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 3