2,3,3-trichloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide

• ChemBase编号: 81647
• 分子式: C13H10Cl3N3O2S
• 平均质量: 378.6614
• 单一同位素质量: 376.95593062
• SMILES: s1c(c(n2cccc2)c(c1)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(c1scc(c1n1cccc1)C)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H10Cl3N3O2S/c1-7-6-22-10(9(7)19-4-2-3-5-19)13(21)18-17-12(20)8(14)11(15)16/h2-6H,1H3,(H,17,20)(H,18,21)
• InChIKey: HRBVBEFQWLGNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• IUPAC传统名: 2,3,3-trichloro-N'-[4-methyl-3-(pyrrol-1-yl)thiophene-2-carbonyl]prop-2-enehydrazide
• 别名: N'2-(2,3,3-trichloroacryloyl)-4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbohydrazide

登记号

• MDL号: MFCD00113522
• PubChem SID: 162068766
• PubChem CID: 2777571

理论计算性质

• Acid pKa: 5.09588
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9982111
• LogD (pH = 7.4): 1.3583753
• Log P: 2.4738
• 摩尔折射率: 109.5244 cm^3
• 极化性: 33.800255 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true