3-[4-(1-cyano-1-methylethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase编号: 714322
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(C(C#N)(C)C)cc1)N1CCCC1
• Canonical SMILES: N#CC(c1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O)(C)C
• InChI: InChI=1S/C21H22N2O4S/c1-21(2,14-22)18-7-5-15(6-8-18)16-11-17(20(24)25)13-19(12-16)28(26,27)23-9-3-4-10-23/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25)
• InChIKey: CMYWXVGGILABTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-cyano-1-methylethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC传统名: 3-[4-(1-cyano-1-methylethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• 别名: 4'-(1-cyano-1-methylethyl)-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6675959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.701824
• LogD (pH = 7.4): 0.21369308
• Log P: 3.531932
• 摩尔折射率: 107.3051 cm^3
• 极化性: 42.708668 Å^3
• 极化表面积: 98.47 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: 1
• Log P: 3.73
• LOG S: -5.55
• 极化表面积: 98.47 Å^2
• 可自由旋转的化学键: 4