3-(3-cyanophenyl)-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase编号: 543803
• 分子式: C17H14N2O4S
• 平均质量: 342.36906
• 单一同位素质量: 342.06742794
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(C#N)ccc1)NC1CC1
• Canonical SMILES: N#Cc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C17H14N2O4S/c18-10-11-2-1-3-12(6-11)13-7-14(17(20)21)9-16(8-13)24(22,23)19-15-4-5-15/h1-3,6-9,15,19H,4-5H2,(H,20,21)
• InChIKey: OJRCDJBHKYPQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyanophenyl)-5-(cyclopropylsulfamoyl)benzoic acid
• IUPAC传统名: 3-(3-cyanophenyl)-5-(cyclopropylsulfamoyl)benzoic acid
• 别名: 3'-cyano-5-[(cyclopropylamino)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6678066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59950894
• LogD (pH = 7.4): -0.8894721
• Log P: 2.4294217
• 摩尔折射率: 88.4378 cm^3
• 极化性: 35.503445 Å^3
• 极化表面积: 107.26 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: 3.43
• LOG S: -4.89
• 极化表面积: 107.26 Å^2
• 可自由旋转的化学键: 4