5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-2-(trifluoromethyl)pyridine

• ChemBase编号: 396604
• 分子式: C19H16F3N3
• 平均质量: 343.3456496
• 单一同位素质量: 343.12963219
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)Cn1cnc(c1C1CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C19H16F3N3/c20-19(21,22)16-9-6-13(10-23-16)11-25-12-24-17(18(25)15-7-8-15)14-4-2-1-3-5-14/h1-6,9-10,12,15H,7-8,11H2
• InChIKey: SLBHKCXRQAUBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9575229
• LogD (pH = 7.4): 4.4875107
• Log P: 4.5053577
• 摩尔折射率: 89.0742 cm^3
• 极化性: 34.19433 Å^3
• 极化表面积: 30.71 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: 0
• Log P: 3.8
• LOG S: -4.95
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4