3-(4-methyl-1H-imidazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 836722
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(c1cc(n2cnc(c2)C)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: Cc1ncn(c1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C14H17N3O4S/c1-9(2)16-22(20,21)13-5-11(14(18)19)4-12(6-13)17-7-10(3)15-8-17/h4-9,16H,1-3H3,(H,18,19)
• InChIKey: IVGAFNGDNYYCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-imidazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-(4-methylimidazol-1-yl)benzoic acid
• 别名: 3-[(isopropylamino)sulfonyl]-5-(4-methyl-1H-imidazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6379142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19962211
• LogD (pH = 7.4): -1.2489225
• Log P: -0.14916548
• 摩尔折射率: 92.0761 cm^3
• 极化性: 32.356922 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: 2.15
• LOG S: -3.39
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4