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

• ChemBase编号: 478931
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(n(nc(n1)CCSC)c1cc(F)ccc1)c1cn(c(=O)cc1)C
• Canonical SMILES: CSCCc1nc(n(n1)c1cccc(c1)F)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H17FN4OS/c1-21-11-12(6-7-16(21)23)17-19-15(8-9-24-2)20-22(17)14-5-3-4-13(18)10-14/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: FJUZEQIOJRKZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5026143
• LogD (pH = 7.4): 3.5026152
• Log P: 3.5026152
• 摩尔折射率: 96.254 cm^3
• 极化性: 35.810528 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5