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

• ChemBase编号: 433676
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(nc(n1)CCSC)c1c(cc(cc1)C)C)CN1C(=O)CCC1
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCCC1=O)c1ccc(cc1C)C
• InChI: InChI=1S/C18H24N4OS/c1-13-6-7-15(14(2)11-13)22-17(12-21-9-4-5-18(21)23)19-16(20-22)8-10-24-3/h6-7,11H,4-5,8-10,12H2,1-3H3
• InChIKey: ICMUPVHWSXUWJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4007916
• LogD (pH = 7.4): 3.4008038
• Log P: 3.4008038
• 摩尔折射率: 100.418 cm^3
• 极化性: 38.237648 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: 3.14
• LOG S: -4.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6