{2-methyl-3-[2-(2,4,6-trifluorophenyl)-1H-imidazol-1-yl]phenyl}methanol

• ChemBase编号: 452903
• 分子式: C17H13F3N2O
• 平均质量: 318.2931296
• 单一同位素质量: 318.09799771
• SMILES: c1(n(c2c(c(CO)ccc2)C)ccn1)c1c(cc(cc1F)F)F
• Canonical SMILES: OCc1cccc(c1C)n1ccnc1c1c(F)cc(cc1F)F
• InChI: InChI=1S/C17H13F3N2O/c1-10-11(9-23)3-2-4-15(10)22-6-5-21-17(22)16-13(19)7-12(18)8-14(16)20/h2-8,23H,9H2,1H3
• InChIKey: PHOABOLNFVUEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methyl-3-[2-(2,4,6-trifluorophenyl)-1H-imidazol-1-yl]phenyl}methanol
• IUPAC传统名: {2-methyl-3-[2-(2,4,6-trifluorophenyl)imidazol-1-yl]phenyl}methanol
• 别名: {2-methyl-3-[2-(2,4,6-trifluorophenyl)-1H-imidazol-1-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0670595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8107812
• LogD (pH = 7.4): 3.933489
• Log P: 3.935358
• 摩尔折射率: 101.6143 cm^3
• 极化性: 30.92267 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.33
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3