3-(2-methyl-1H-imidazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 543641
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)C)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)n1ccnc1C)C(=O)O)C
• InChI: InChI=1S/C14H17N3O4S/c1-9(2)16-22(20,21)13-7-11(14(18)19)6-12(8-13)17-5-4-15-10(17)3/h4-9,16H,1-3H3,(H,18,19)
• InChIKey: AWLWJTKMLYPETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-(2-methylimidazol-1-yl)benzoic acid
• 别名: 3-[(isopropylamino)sulfonyl]-5-(2-methyl-1H-imidazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.637924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1889112
• LogD (pH = 7.4): -0.7115225
• Log P: -0.17182982
• 摩尔折射率: 91.9253 cm^3
• 极化性: 32.35551 Å^3
• 极化表面积: 101.29 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: 1.94
• LOG S: -3.21
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4