5-(2,6-difluoro-3-methylphenyl)-1-methyl-4-phenyl-1H-imidazole

• ChemBase编号: 606004
• 分子式: C17H14F2N2
• 平均质量: 284.3032664
• 单一同位素质量: 284.1125049
• SMILES: c1(c2c(c(ccc2F)C)F)c(ncn1C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1c1n(C)cnc1c1ccccc1)F)C
• InChI: InChI=1S/C17H14F2N2/c1-11-8-9-13(18)14(15(11)19)17-16(20-10-21(17)2)12-6-4-3-5-7-12/h3-10H,1-2H3
• InChIKey: UBRNUHGZUDAQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-3-methylphenyl)-1-methyl-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,6-difluoro-3-methylphenyl)-1-methyl-4-phenylimidazole
• 别名: 5-(2,6-difluoro-3-methylphenyl)-1-methyl-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.398298
• LogD (pH = 7.4): 4.4764643
• Log P: 4.477579
• 摩尔折射率: 79.1614 cm^3
• 极化性: 31.87954 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.01
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 2