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

• ChemBase编号: 84274
• 分子式: C13H8Cl4N4O
• 平均质量: 378.04082
• 单一同位素质量: 375.94522162
• SMILES: n1c(cc(cc1Cl)NC(=O)N/N=C/c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)N/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl4N4O/c14-9-2-1-3-10(15)8(9)6-18-21-13(22)19-7-4-11(16)20-12(17)5-7/h1-6H,(H2,19,20,21,22)
• InChIKey: GQCLZVQZENNPRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00124997
• PubChem SID: 162071390
• PubChem CID: 9582346

理论计算性质

• Acid pKa: 11.052914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6555185
• LogD (pH = 7.4): 4.655432
• Log P: 4.65552
• 摩尔折射率: 91.8817 cm^3
• 极化性: 33.587605 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true