3-(cyclopentylsulfamoyl)-5-(2-methyl-1H-imidazol-1-yl)benzoic acid

• ChemBase编号: 577065
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1cc(n2c(ncc2)C)cc(C(=O)O)c1)NC1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)n1ccnc1C
• InChI: InChI=1S/C16H19N3O4S/c1-11-17-6-7-19(11)14-8-12(16(20)21)9-15(10-14)24(22,23)18-13-4-2-3-5-13/h6-10,13,18H,2-5H2,1H3,(H,20,21)
• InChIKey: BXZOGSZTYOIGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.637914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39240748
• LogD (pH = 7.4): -0.13020629
• Log P: 0.4094887
• 摩尔折射率: 99.1711 cm^3
• 极化性: 35.303608 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: 2.56
• LOG S: -3.93
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4