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

• ChemBase编号: 680861
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S(=O)(=O)(c1cc(n2nccc2)cc(C(=O)O)c1)NC1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)n1cccn1
• InChI: InChI=1S/C15H17N3O4S/c19-15(20)11-8-13(18-7-3-6-16-18)10-14(9-11)23(21,22)17-12-4-1-2-5-12/h3,6-10,12,17H,1-2,4-5H2,(H,19,20)
• InChIKey: GVESWIRHNQLNIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6143582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.014922639
• LogD (pH = 7.4): -1.439278
• Log P: 1.9010559
• 摩尔折射率: 85.1437 cm^3
• 极化性: 33.53779 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: 2.44
• LOG S: -3.73
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4