5-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-(trifluoromethyl)pyridine

• ChemBase编号: 605577
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)Cn1cnc(c1C1COCC1)c1ccccc1)(F)F
• InChI: InChI=1S/C20H18F3N3O/c21-20(22,23)17-7-6-14(10-24-17)11-26-13-25-18(15-4-2-1-3-5-15)19(26)16-8-9-27-12-16/h1-7,10,13,16H,8-9,11-12H2
• InChIKey: VWCBJDMPEGHYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}-2-(trifluoromethyl)pyridine
• 别名: 5-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-2-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.29944
• LogD (pH = 7.4): 3.731993
• Log P: 3.7435553
• 摩尔折射率: 95.7259 cm^3
• 极化性: 36.752953 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4