3-(cyclopentylsulfamoyl)-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase编号: 521125
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C)cc(C(=O)O)c1)NC1CCCC1
• Canonical SMILES: Cc1cnn(c1)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C16H19N3O4S/c1-11-9-17-19(10-11)14-6-12(16(20)21)7-15(8-14)24(22,23)18-13-4-2-3-5-13/h6-10,13,18H,2-5H2,1H3,(H,20,21)
• InChIKey: MRQQQKUQDOAINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-5-(4-methylpyrazol-1-yl)benzoic acid
• 别名: 3-[(cyclopentylamino)sulfonyl]-5-(4-methyl-1H-pyrazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.614295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52863663
• LogD (pH = 7.4): -0.92574805
• Log P: 2.4144773
• 摩尔折射率: 90.1849 cm^3
• 极化性: 35.29541 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: 2.9
• LOG S: -4.22
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4