2-chloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]acetohydrazide

• ChemBase编号: 81648
• 分子式: C12H12ClN3O2S
• 平均质量: 297.76058
• 单一同位素质量: 297.03387532
• SMILES: s1c(c(n2cccc2)c(c1)C)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1scc(c1n1cccc1)C
• InChI: InChI=1S/C12H12ClN3O2S/c1-8-7-19-11(10(8)16-4-2-3-5-16)12(18)15-14-9(17)6-13/h2-5,7H,6H2,1H3,(H,14,17)(H,15,18)
• InChIKey: OEBFVBAWCGNKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]acetohydrazide
• IUPAC传统名: 2-chloro-N'-[4-methyl-3-(pyrrol-1-yl)thiophene-2-carbonyl]acetohydrazide
• 别名: N'2-(2-chloroacetyl)-4-methyl-3-(1H-pyrrol-1-yl)thiophene-2-carbohydrazide

登记号

• MDL号: MFCD00178070
• PubChem SID: 162068767
• PubChem CID: 2777572

理论计算性质

• Acid pKa: 8.269708
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7124158
• LogD (pH = 7.4): 1.662314
• Log P: 1.7131
• 摩尔折射率: 84.439 cm^3
• 极化性: 28.361618 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