1-[2-(2-methylpropanesulfonyl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase编号: 563666
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1ccc(SC)cc1)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C16H22N2O2S2/c1-13(2)12-22(19,20)11-10-18-9-8-17-16(18)14-4-6-15(21-3)7-5-14/h4-9,13H,10-12H2,1-3H3
• InChIKey: UEBWAKUWKWOCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropanesulfonyl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[2-(2-methylpropanesulfonyl)ethyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• 别名: 1-[2-(isobutylsulfonyl)ethyl]-2-[4-(methylthio)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2108753
• LogD (pH = 7.4): 2.7861128
• Log P: 2.807624
• 摩尔折射率: 103.4986 cm^3
• 极化性: 37.51058 Å^3
• 极化表面积: 51.96 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: 2.88
• LOG S: -4.13
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7