2-(4,5-dichloro-1H-imidazol-1-yl)-N'-(thiophen-3-ylmethylidene)acetohydrazide

• ChemBase编号: 82394
• 分子式: C10H8Cl2N4OS
• 平均质量: 303.16772
• 单一同位素质量: 301.97958726
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)N/N=C/c1cscc1
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)N/N=C/c1cscc1
• InChI: InChI=1S/C10H8Cl2N4OS/c11-9-10(12)16(6-13-9)4-8(17)15-14-3-7-1-2-18-5-7/h1-3,5-6H,4H2,(H,15,17)
• InChIKey: FZNJKAPBDDXUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N'-(thiophen-3-ylmethylidene)acetohydrazide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N'-(thiophen-3-ylmethylidene)acetohydrazide
• 别名: N'1-(3-thienylmethylidene)-2-(4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

登记号

• MDL号: MFCD00123017
• PubChem SID: 162069513
• PubChem CID: 9582203

理论计算性质

• Acid pKa: 11.659051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8110619
• LogD (pH = 7.4): 1.8124214
• Log P: 1.8124603
• 摩尔折射率: 72.6932 cm^3
• 极化性: 26.913612 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true