1-[(2-chloro-6-fluorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase编号: 96645
• 分子式: C12H8Cl3FN4O
• 平均质量: 349.5755232
• 单一同位素质量: 347.97477216
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1c(cccc1F)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1c(F)cccc1Cl
• InChI: InChI=1S/C12H8Cl3FN4O/c13-7-2-1-3-8(16)11(7)19-20-12(21)17-6-4-9(14)18-10(15)5-6/h1-5,19H,(H2,17,18,20,21)
• InChIKey: RBKQBVOIOSZHDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00207916
• PubChem SID: 162083294
• PubChem CID: 2781851

理论计算性质

• Acid pKa: 11.539455
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.157131
• LogD (pH = 7.4): 4.157101
• Log P: 4.1571317
• 摩尔折射率: 83.8748 cm^3
• 极化性: 30.023487 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true