2-{4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}ethan-1-ol

• ChemBase编号: 471111
• 分子式: C18H15F3N2O
• 平均质量: 332.3197096
• 单一同位素质量: 332.11364777
• SMILES: n1c(c(n(c1)CCO)c1ccc(C(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1ccc(cc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H15F3N2O/c19-18(20,21)15-8-6-14(7-9-15)17-16(13-4-2-1-3-5-13)22-12-23(17)10-11-24/h1-9,12,24H,10-11H2
• InChIKey: DIGPEXOWBFHMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-1-yl}ethanol
• 别名: 2-{4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.457801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6255918
• LogD (pH = 7.4): 3.862161
• Log P: 3.8665006
• 摩尔折射率: 85.9534 cm^3
• 极化性: 34.14452 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.74
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4