2-chloro-N'-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbonyl}benzohydrazide

• ChemBase编号: 82758
• 分子式: C16H11Cl3N4O3
• 平均质量: 413.64254
• 单一同位素质量: 411.98967327
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(o1)C(=O)NNC(=O)c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccc(o1)Cn1cnc(c1Cl)Cl)NNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H11Cl3N4O3/c17-11-4-2-1-3-10(11)15(24)21-22-16(25)12-6-5-9(26-12)7-23-8-20-13(18)14(23)19/h1-6,8H,7H2,(H,21,24)(H,22,25)
• InChIKey: CRAKJPXUPRXWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbonyl}benzohydrazide
• IUPAC传统名: 2-chloro-N'-{5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-carbonyl}benzohydrazide
• 别名: N'2-(2-Chlorobenzoyl)-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

登记号

• MDL号: MFCD00097506
• PubChem SID: 162069877
• PubChem CID: 2779051

理论计算性质

• Acid pKa: 11.730189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6444056
• LogD (pH = 7.4): 2.6458237
• Log P: 2.64586
• 摩尔折射率: 98.8821 cm^3
• 极化性: 36.659634 Å^3
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true