3-(5-bromo-2-chloropyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 96726
• 分子式: C13H8BrClF3N3O
• 平均质量: 394.5743296
• 单一同位素质量: 392.94913623
• SMILES: N(c1cc(cnc1Cl)Br)C(=O)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(Br)cnc1Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8BrClF3N3O/c14-8-5-10(11(15)19-6-8)21-12(22)20-9-3-1-2-7(4-9)13(16,17)18/h1-6H,(H2,20,21,22)
• InChIKey: WQJFMVIUOZFPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-bromo-2-chloropyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-(5-bromo-2-chloropyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-(5-bromo-2-chloro-3-pyridyl)-N'-[3-(trifluoromethyl)phenyl]urea

登记号

• MDL号: MFCD01313527
• PubChem SID: 162083375
• PubChem CID: 2781984

理论计算性质

• Acid pKa: 10.219961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3717976
• LogD (pH = 7.4): 4.3711815
• Log P: 4.3718057
• 摩尔折射率: 83.3585 cm^3
• 极化性: 29.472895 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true