4-chloro-N'-(2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)benzohydrazide

• ChemBase编号: 82670
• 分子式: C14H11Cl3N8O2
• 平均质量: 429.64854
• 单一同位素质量: 428.00705467
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)NNC(=O)c2ccc(cc2)Cl)nn1
• Canonical SMILES: Clc1ccc(cc1)C(=O)NNC(=O)Cn1nnc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H11Cl3N8O2/c15-9-3-1-8(2-4-9)14(27)21-20-11(26)6-25-22-10(19-23-25)5-24-7-18-12(16)13(24)17/h1-4,7H,5-6H2,(H,20,26)(H,21,27)
• InChIKey: WTMQMORJGYGDIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00108977
• PubChem SID: 162069789
• PubChem CID: 2778924

理论计算性质

• Acid pKa: 7.716193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7177771
• LogD (pH = 7.4): 1.5682452
• Log P: 1.7216728
• 摩尔折射率: 112.1199 cm^3
• 极化性: 36.998974 Å^3
• 极化表面积: 119.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true