1-[(2,6-difluoro-3-methylphenyl)methyl]-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase编号: 611187
• 分子式: C18H16F2N2O2S
• 平均质量: 362.3936464
• 单一同位素质量: 362.0900552
• SMILES: c1(Cn2c(ncc2)c2ccc(S(=O)(=O)C)cc2)c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1Cn1ccnc1c1ccc(cc1)S(=O)(=O)C)F)C
• InChI: InChI=1S/C18H16F2N2O2S/c1-12-3-8-16(19)15(17(12)20)11-22-10-9-21-18(22)13-4-6-14(7-5-13)25(2,23)24/h3-10H,11H2,1-2H3
• InChIKey: HAUATUPTMQDSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-3-methylphenyl)methyl]-2-(4-methanesulfonylphenyl)-1H-imidazole
• IUPAC传统名: 1-[(2,6-difluoro-3-methylphenyl)methyl]-2-(4-methanesulfonylphenyl)imidazole
• 别名: 1-(2,6-difluoro-3-methylbenzyl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.683119
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9404655
• LogD (pH = 7.4): 3.4507031
• Log P: 3.466829
• 摩尔折射率: 103.1013 cm^3
• 极化性: 35.86617 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: 2.61
• LOG S: -4.07
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4