3-(2,6-dichloropyridin-4-yl)-1-{[2-(trifluoromethyl)phenyl]amino}urea

• ChemBase编号: 96084
• 分子式: C13H9Cl2F3N4O
• 平均质量: 365.1379696
• 单一同位素质量: 364.01055095
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1c(cccc1)C(F)(F)F)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H9Cl2F3N4O/c14-10-5-7(6-11(15)20-10)19-12(23)22-21-9-4-2-1-3-8(9)13(16,17)18/h1-6,21H,(H2,19,20,22,23)
• InChIKey: AJQMBACJVNDONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dichloropyridin-4-yl)-1-{[2-(trifluoromethyl)phenyl]amino}urea
• IUPAC传统名: 3-(2,6-dichloropyridin-4-yl)-1-{[2-(trifluoromethyl)phenyl]amino}urea
• 别名: N1-(2,6-dichloro-4-pyridyl)-2-[2-(trifluoromethyl)phenyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00114152
• PubChem SID: 162082733
• PubChem CID: 2780940

理论计算性质

• Acid pKa: 11.890347
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.2882333
• LogD (pH = 7.4): 4.28822
• Log P: 4.2882333
• 摩尔折射率: 84.8273 cm^3
• 极化性: 29.604336 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true