1-(2-methanesulfonylethyl)-5-[4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazole

• ChemBase编号: 614261
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: n1c(c(n(c1)CCS(=O)(=O)C)c1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H20N2O2S2/c1-24-17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)20-14-21(19)12-13-25(2,22)23/h3-11,14H,12-13H2,1-2H3
• InChIKey: YDIOKWUKLUFOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-5-[4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-5-[4-(methylsulfanyl)phenyl]-4-phenylimidazole
• 别名: 1-[2-(methylsulfonyl)ethyl]-5-[4-(methylthio)phenyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7404246
• LogD (pH = 7.4): 2.982189
• Log P: 2.9866638
• 摩尔折射率: 104.5137 cm^3
• 极化性: 43.667305 Å^3
• 极化表面积: 51.96 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: 2.96
• LOG S: -4.44
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 6