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

• ChemBase编号: 84333
• 分子式: C12H7Cl4N5O2
• 平均质量: 395.02828
• 单一同位素质量: 392.93538521
• SMILES: N(C(=O)c1cc(nc(c1)Cl)Cl)C(=O)NNc1c(cncc1Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)nc(c1)Cl)NNc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H7Cl4N5O2/c13-6-3-17-4-7(14)10(6)20-21-12(23)19-11(22)5-1-8(15)18-9(16)2-5/h1-4H,(H,17,20)(H2,19,21,22,23)
• InChIKey: WAPNJYYLAIPUDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00125085
• PubChem SID: 162071449
• PubChem CID: 2781903

理论计算性质

• Acid pKa: 9.455255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.002218
• LogD (pH = 7.4): 2.9987006
• Log P: 3.00234
• 摩尔折射率: 90.0876 cm^3
• 极化性: 33.18732 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true