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

• ChemBase编号: 364664
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1(c(nc(n1)CCSC)CCN1C(=O)CCC1)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCCC1=O)C1CCCCC1
• InChI: InChI=1S/C17H28N4OS/c1-23-13-10-15-18-16(9-12-20-11-5-8-17(20)22)21(19-15)14-6-3-2-4-7-14/h14H,2-13H2,1H3
• InChIKey: DJSYVIURITZJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{2-cyclohexyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-cyclohexyl-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): 2.636838
• LogD (pH = 7.4): 2.6368952
• Log P: 2.636896
• 摩尔折射率: 106.5909 cm^3
• 极化性: 36.5338 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: 2.26
• LOG S: -3.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7