N'-[(2-chlorophenyl)methylidene]-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

• ChemBase编号: 82750
• 分子式: C16H11Cl3N4O2
• 平均质量: 397.64314
• 单一同位素质量: 395.99475865
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(o1)C(=O)N/N=C/c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccc(o1)Cn1cnc(c1Cl)Cl)N/N=C/c1ccccc1Cl
• InChI: InChI=1S/C16H11Cl3N4O2/c17-12-4-2-1-3-10(12)7-21-22-16(24)13-6-5-11(25-13)8-23-9-20-14(18)15(23)19/h1-7,9H,8H2,(H,22,24)
• InChIKey: OLWUJRGMDKCASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(2-chlorophenyl)methylidene]-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide
• IUPAC传统名: N'-[(2-chlorophenyl)methylidene]-5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-carbohydrazide
• 别名: N'2-(2-chlorobenzylidene)-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

登记号

• MDL号: MFCD00097499
• PubChem SID: 162069869
• PubChem CID: 9582234

理论计算性质

• Acid pKa: 10.903114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.518927
• LogD (pH = 7.4): 3.5202444
• Log P: 3.5203836
• 摩尔折射率: 98.4448 cm^3
• 极化性: 36.28455 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true