2,3,3-trichloro-N'-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide

• ChemBase编号: 81188
• 分子式: C14H12Cl3N3O2S
• 平均质量: 392.68798
• 单一同位素质量: 390.97158068
• SMILES: n1(c2c(C(=O)NNC(=O)C(=C(Cl)Cl)Cl)scc2)c(ccc1C)C
• Canonical SMILES: ClC(=C(C(=O)NNC(=O)c1sccc1n1c(C)ccc1C)Cl)Cl
• InChI: InChI=1S/C14H12Cl3N3O2S/c1-7-3-4-8(2)20(7)9-5-6-23-11(9)14(22)19-18-13(21)10(15)12(16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)
• InChIKey: YQTUWOLHOWEWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N'-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• IUPAC传统名: 2,3,3-trichloro-N'-[3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• 别名: N'2-(2,3,3-trichloroacryloyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbohydrazide

登记号

• MDL号: MFCD00120744
• PubChem SID: 162068307
• PubChem CID: 342580

理论计算性质

• Acid pKa: 5.1237364
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5756167
• LogD (pH = 7.4): 0.9218832
• Log P: 2.0356
• 摩尔折射率: 114.7826 cm^3
• 极化性: 35.55169 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true