1-(2-methanesulfonylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 574623
• 分子式: C13H13F3N2O2S
• 平均质量: 318.3147296
• 单一同位素质量: 318.06498333
• SMILES: c1(n(CCS(=O)(=O)C)ccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CS(=O)(=O)CCn1ccnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O2S/c1-21(19,20)9-8-18-7-6-17-12(18)10-2-4-11(5-3-10)13(14,15)16/h2-7H,8-9H2,1H3
• InChIKey: XDWCIAZUPKZGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-2-[4-(trifluoromethyl)phenyl]imidazole
• 别名: 1-[2-(methylsulfonyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.069534
• LogD (pH = 7.4): 1.6397339
• Log P: 1.6607631
• 摩尔折射率: 83.0522 cm^3
• 极化性: 28.240301 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.89
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5