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

• ChemBase编号: 86434
• 分子式: C12H7Cl5N4O
• 平均质量: 400.47518
• 单一同位素质量: 397.90624926
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1c(cc(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl5N4O/c13-5-1-7(14)11(8(15)2-5)20-21-12(22)18-6-3-9(16)19-10(17)4-6/h1-4,20H,(H2,18,19,21,22)
• InChIKey: KDRFMIYUULLFPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00177241
• PubChem SID: 162073550
• PubChem CID: 2798896

理论计算性质

• Acid pKa: 11.806536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.222519
• LogD (pH = 7.4): 5.2225027
• Log P: 5.222519
• 摩尔折射率: 93.268 cm^3
• 极化性: 34.144302 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: false