2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-[(3-nitrophenyl)methylidene]-1,3-thiazole-4-carbohydrazide

• ChemBase编号: 82520
• 分子式: C15H10Cl2N6O3S
• 平均质量: 425.2493
• 单一同位素质量: 423.99121457
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)C(=O)N/N=C/c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1csc(n1)Cn1cnc(c1Cl)Cl)N/N=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H10Cl2N6O3S/c16-13-14(17)22(8-18-13)6-12-20-11(7-27-12)15(24)21-19-5-9-2-1-3-10(4-9)23(25)26/h1-5,7-8H,6H2,(H,21,24)
• InChIKey: LIOHCHLBGAHVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-N'-[(3-nitrophenyl)methylidene]-1,3-thiazole-4-carbohydrazide
• IUPAC传统名: 2-[(4,5-dichloroimidazol-1-yl)methyl]-N'-[(3-nitrophenyl)methylidene]-1,3-thiazole-4-carbohydrazide
• 别名: N'4-(3-nitrobenzylidene)-2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3-thiazole-4-carbohydrazide

登记号

• MDL号: MFCD00178180
• PubChem SID: 162069639
• PubChem CID: 9582214

理论计算性质

• Acid pKa: 11.147415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9924345
• LogD (pH = 7.4): 2.9937978
• Log P: 2.9938848
• 摩尔折射率: 102.8597 cm^3
• 极化性: 37.320065 Å^3
• 极化表面积: 117.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true