3-({1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 360690
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1n(nc(n1)CCSC)C1CCCCC1
• Canonical SMILES: CSCCc1nc(n(n1)C1CCCCC1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-17(2)15(23)21(16(24)19-17)11-14-18-13(9-10-25-3)20-22(14)12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,19,24)
• InChIKey: IHRFKALUQATLQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.408373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5130405
• LogD (pH = 7.4): 2.5130258
• Log P: 2.5130682
• 摩尔折射率: 109.8869 cm^3
• 极化性: 37.78141 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6