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

• ChemBase编号: 82519
• 分子式: C13H9Cl2N5OS2
• 平均质量: 386.27946
• 单一同位素质量: 384.96255729
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)C(=O)N/N=C/c1cccs1
• Canonical SMILES: O=C(c1csc(n1)Cn1cnc(c1Cl)Cl)N/N=C/c1cccs1
• InChI: InChI=1S/C13H9Cl2N5OS2/c14-11-12(15)20(7-16-11)5-10-18-9(6-23-10)13(21)19-17-4-8-2-1-3-22-8/h1-4,6-7H,5H2,(H,19,21)
• InChIKey: WWNSGHLPSRXIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00178179
• PubChem SID: 162069638
• PubChem CID: 9582213

理论计算性质

• Acid pKa: 11.144423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9653347
• LogD (pH = 7.4): 2.9666946
• Log P: 2.966782
• 摩尔折射率: 92.4249 cm^3
• 极化性: 34.07409 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true