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

• ChemBase编号: 445879
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(nc(n1)CCSC)Cc1ccccc1)c1cn(c(=O)cc1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(=O)n(c1)C)Cc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-21-13-15(8-9-17(21)23)18-19-16(10-11-24-2)20-22(18)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
• InChIKey: ZFJNHBNYOQJUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-1-methylpyridin-2-one
• 别名: 5-{1-benzyl-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): 3.4299073
• LogD (pH = 7.4): 3.4299095
• Log P: 3.4299095
• 摩尔折射率: 111.1919 cm^3
• 极化性: 37.232155 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6