N'-[(4-chlorophenyl)methylidene]-2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetohydrazide

• ChemBase编号: 82668
• 分子式: C14H11Cl3N8O
• 平均质量: 413.64914
• 单一同位素质量: 412.01214005
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)N/N=C/c2ccc(cc2)Cl)nn1
• Canonical SMILES: Clc1ccc(cc1)/C=N/NC(=O)Cn1nnc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H11Cl3N8O/c15-10-3-1-9(2-4-10)5-19-21-12(26)7-25-22-11(20-23-25)6-24-8-18-13(16)14(24)17/h1-5,8H,6-7H2,(H,21,26)
• InChIKey: VGNMRVPQZSJITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(4-chlorophenyl)methylidene]-2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetohydrazide
• IUPAC传统名: N'-[(4-chlorophenyl)methylidene]-2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetohydrazide
• 别名: N'1-(4-chlorobenzylidene)-2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetraazol-2-yl}ethanohydrazide

登记号

• MDL号: MFCD00108980
• PubChem SID: 162069787
• PubChem CID: 9582231

理论计算性质

• Acid pKa: 11.627872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7669833
• LogD (pH = 7.4): 2.76843
• Log P: 2.7684722
• 摩尔折射率: 111.6826 cm^3
• 极化性: 36.613564 Å^3
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true