2,3,3-trichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]prop-2-enehydrazide

• ChemBase编号: 81610
• 分子式: C10H10Cl3N3O2S
• 平均质量: 342.6293
• 单一同位素质量: 340.95593062
• SMILES: s1c(c(cc1)N(C)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)NNC(=O)c1sccc1N(C)C)Cl)Cl
• InChI: InChI=1S/C10H10Cl3N3O2S/c1-16(2)5-3-4-19-7(5)10(18)15-14-9(17)6(11)8(12)13/h3-4H,1-2H3,(H,14,17)(H,15,18)
• InChIKey: DVEBKRYHVLKWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]prop-2-enehydrazide
• IUPAC传统名: 2,3,3-trichloro-N'-[3-(dimethylamino)thiophene-2-carbonyl]prop-2-enehydrazide
• 别名: N'2-(2,3,3-trichloroacryloyl)-3-(dimethylamino)thiophene-2-carbohydrazide

登记号

• MDL号: MFCD00122259
• PubChem SID: 162068729
• PubChem CID: 2777516

理论计算性质

• Acid pKa: 4.737422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5432953
• LogD (pH = 7.4): 1.219252
• Log P: 2.1549356
• 摩尔折射率: 89.1594 cm^3
• 极化性: 29.010725 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