4-chloro-6-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2-(trifluoromethyl)quinoline

• ChemBase编号: 95942
• 分子式: C14H7Cl3F3N3
• 平均质量: 380.5796896
• 单一同位素质量: 378.96576494
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cc2c(nc(cc2Cl)C(F)(F)F)cc1
• Canonical SMILES: Clc1ncn(c1Cl)Cc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C14H7Cl3F3N3/c15-9-4-11(14(18,19)20)22-10-2-1-7(3-8(9)10)5-23-6-21-12(16)13(23)17/h1-4,6H,5H2
• InChIKey: LHGXHXLWMWGOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2-(trifluoromethyl)quinoline
• IUPAC传统名: 4-chloro-6-[(4,5-dichloroimidazol-1-yl)methyl]-2-(trifluoromethyl)quinoline
• 别名: 4-chloro-6-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2-(trifluoromethyl)quinoline

登记号

• MDL号: MFCD00662181
• PubChem SID: 162082591
• PubChem CID: 2780679

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.970094
• LogD (pH = 7.4): 4.9715815
• Log P: 4.9716005
• 摩尔折射率: 83.5219 cm^3
• 极化性: 32.099255 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true