2-(4,5-dichloro-1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine

• ChemBase编号: 95899
• 分子式: C9H4Cl2F3N3
• 平均质量: 282.0493696
• 单一同位素质量: 280.97343716
• SMILES: n1(c2ccc(cn2)C(F)(F)F)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H4Cl2F3N3/c10-7-8(11)17(4-16-7)6-2-1-5(3-15-6)9(12,13)14/h1-4H
• InChIKey: WQGJPMYNOAHQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-5-(trifluoromethyl)pyridine
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine

登记号

• MDL号: MFCD00111202
• PubChem SID: 162082548
• PubChem CID: 2780608

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5507915
• LogD (pH = 7.4): 2.551886
• Log P: 2.5519
• 摩尔折射率: 68.8087 cm^3
• 极化性: 21.20184 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true