1-[1-(2-chlorophenyl)ethyl]-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase编号: 651535
• 分子式: C18H17ClN2O2S
• 平均质量: 360.85778
• 单一同位素质量: 360.06992647
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)C(c1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1C(n1ccnc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H17ClN2O2S/c1-13(16-5-3-4-6-17(16)19)21-12-11-20-18(21)14-7-9-15(10-8-14)24(2,22)23/h3-13H,1-2H3
• InChIKey: XAWYBGNDKFTDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.683054
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1750011
• LogD (pH = 7.4): 3.6733186
• Log P: 3.6886234
• 摩尔折射率: 106.8509 cm^3
• 极化性: 38.44645 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4