1-{2-[1-(2,4-difluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 569362
• 分子式: C17H20F2N4OS
• 平均质量: 366.4287064
• 单一同位素质量: 366.13258872
• SMILES: n1(c(nc(n1)CCSC)CCN1C(=O)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCCC1=O)c1ccc(cc1F)F
• InChI: InChI=1S/C17H20F2N4OS/c1-25-10-7-15-20-16(6-9-22-8-2-3-17(22)24)23(21-15)14-5-4-12(18)11-13(14)19/h4-5,11H,2-3,6-10H2,1H3
• InChIKey: CZNLQGCHVNUFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8858879
• LogD (pH = 7.4): 2.8859115
• Log P: 2.885912
• 摩尔折射率: 95.4678 cm^3
• 极化性: 35.950783 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7