1-[(3,5-dichlorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase编号: 84296
• 分子式: C12H8Cl4N4O
• 平均质量: 366.03012
• 单一同位素质量: 363.94522162
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H8Cl4N4O/c13-6-1-7(14)3-9(2-6)19-20-12(21)17-8-4-10(15)18-11(16)5-8/h1-5,19H,(H2,17,18,20,21)
• InChIKey: PTURZCZJZUKOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichlorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea
• IUPAC传统名: 1-[(3,5-dichlorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea
• 别名: N1-(2,6-dichloro-4-pyridyl)-2-(3,5-dichlorophenyl)hydrazine-1-carboxamide

登记号

• MDL号: MFCD00125025
• PubChem SID: 162071412
• PubChem CID: 2781839

理论计算性质

• Acid pKa: 11.891056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.618474
• LogD (pH = 7.4): 4.618461
• Log P: 4.6184745
• 摩尔折射率: 88.4632 cm^3
• 极化性: 32.170273 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