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

• ChemBase编号: 680211
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1cc(n2c(nc(c2)C)CC)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CCc1nc(cn1c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O)C
• InChI: InChI=1S/C16H21N3O4S/c1-5-15-17-11(4)9-19(15)13-6-12(16(20)21)7-14(8-13)24(22,23)18-10(2)3/h6-10,18H,5H2,1-4H3,(H,20,21)
• InChIKey: TZUDRWBVMBUDPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6380126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18220942
• LogD (pH = 7.4): -0.5027385
• Log P: 0.20539066
• 摩尔折射率: 101.1437 cm^3
• 极化性: 35.947 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5