3-(cyclopropylsulfamoyl)-5-[4-(1H-pyrazol-5-yl)phenyl]benzoic acid

• ChemBase编号: 526067
• 分子式: C19H17N3O4S
• 平均质量: 383.42098
• 单一同位素质量: 383.09397704
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(c2[nH]ncc2)cc1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C19H17N3O4S/c23-19(24)15-9-14(10-17(11-15)27(25,26)22-16-5-6-16)12-1-3-13(4-2-12)18-7-8-20-21-18/h1-4,7-11,16,22H,5-6H2,(H,20,21)(H,23,24)
• InChIKey: BYLDXYYGBYITQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-[4-(1H-pyrazol-5-yl)phenyl]benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-[4-(2H-pyrazol-3-yl)phenyl]benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-4'-(1H-pyrazol-5-yl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6792047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.61514395
• LogD (pH = 7.4): -0.873975
• Log P: 2.3115113
• 摩尔折射率: 101.4173 cm^3
• 极化性: 41.40692 Å^3
• 极化表面积: 112.15 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: 3
• Log P: 3.26
• LOG S: -4.78
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 5