2-phenyl-5-[4-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 385955
• 分子式: C20H16F3N3O
• 平均质量: 371.3557496
• 单一同位素质量: 371.12454681
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H16F3N3O/c21-20(22,23)15-8-6-14(7-9-15)19(27)26-11-10-16-17(12-26)25-18(24-16)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,25)
• InChIKey: OFLKTOAOCGIZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[4-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-phenyl-5-[4-(trifluoromethyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-phenyl-5-[4-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3568993
• LogD (pH = 7.4): 3.5884976
• Log P: 3.5925202
• 摩尔折射率: 106.3478 cm^3
• 极化性: 35.61345 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3