1-[6-chloro-4-(trifluoromethyl)pyridine-2-carbonyl]-3-(4-chlorophenyl)urea

• ChemBase编号: 95677
• 分子式: C14H8Cl2F3N3O2
• 平均质量: 378.1334296
• 单一同位素质量: 376.99456653
• SMILES: N(C(=O)Nc1ccc(cc1)Cl)C(=O)c1cc(cc(n1)Cl)C(F)(F)F
• Canonical SMILES: O=C(NC(=O)c1nc(Cl)cc(c1)C(F)(F)F)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H8Cl2F3N3O2/c15-8-1-3-9(4-2-8)20-13(24)22-12(23)10-5-7(14(17,18)19)6-11(16)21-10/h1-6H,(H2,20,22,23,24)
• InChIKey: KAHKNNYFBJSVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-chloro-4-(trifluoromethyl)pyridine-2-carbonyl]-3-(4-chlorophenyl)urea
• IUPAC传统名: 1-[6-chloro-4-(trifluoromethyl)pyridine-2-carbonyl]-3-(4-chlorophenyl)urea
• 别名: N-(4-chlorophenyl)-N'-{[6-chloro-4-(trifluoromethyl)-2-pyridyl]carbonyl}urea

登记号

• MDL号: MFCD00112696
• PubChem SID: 162082326
• PubChem CID: 2780215

理论计算性质

• Acid pKa: 8.191824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.193613
• LogD (pH = 7.4): 4.1302648
• Log P: 4.194486
• 摩尔折射率: 83.9498 cm^3
• 极化性: 30.169035 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true