4-[1-(3-chloro-4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 597364
• 分子式: C15H16ClFN4OS
• 平均质量: 354.8301432
• 单一同位素质量: 354.07173805
• SMILES: c1(n(nc(n1)CCSC)c1cc(c(cc1)F)Cl)C1CC(=O)NC1
• Canonical SMILES: CSCCc1nn(c(n1)C1CNC(=O)C1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H16ClFN4OS/c1-23-5-4-13-19-15(9-6-14(22)18-8-9)21(20-13)10-2-3-12(17)11(16)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,18,22)
• InChIKey: WKDAKLLJUYGYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chloro-4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[2-(3-chloro-4-fluorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: 4-{1-(3-chloro-4-fluorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.810934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.76119
• LogD (pH = 7.4): 2.761209
• Log P: 2.761211
• 摩尔折射率: 90.4614 cm^3
• 极化性: 34.497982 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5