2,2-dichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]acetohydrazide

• ChemBase编号: 81609
• 分子式: C9H11Cl2N3O2S
• 平均质量: 296.17354
• 单一同位素质量: 294.99490297
• SMILES: s1c(c(cc1)N(C)C)C(=O)NNC(=O)C(Cl)Cl
• Canonical SMILES: O=C(C(Cl)Cl)NNC(=O)c1sccc1N(C)C
• InChI: InChI=1S/C9H11Cl2N3O2S/c1-14(2)5-3-4-17-6(5)8(15)12-13-9(16)7(10)11/h3-4,7H,1-2H3,(H,12,15)(H,13,16)
• InChIKey: WWFCTBJUVPFSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]acetohydrazide
• IUPAC传统名: 2,2-dichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]acetohydrazide
• 别名: N'2-(2,2-dichloroacetyl)-3-(dimethylamino)thiophene-2-carbohydrazide

登记号

• MDL号: MFCD00122258
• PubChem SID: 162068728
• PubChem CID: 2777513

理论计算性质

• Acid pKa: 5.416625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2483844
• LogD (pH = 7.4): 0.62732553
• Log P: 1.5368903
• 摩尔折射率: 69.2966 cm^3
• 极化性: 25.476017 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true