methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 121817
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C10H13NO3/c1-5-8(10(13)14-4)6(2)11-9(5)7(3)12/h11H,1-4H3
• InChIKey: ISPUHNBBDLEMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

登记号

• PubChem SID: 162216170
• PubChem CID: 657714

理论计算性质

• Acid pKa: 11.358157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2472377
• LogD (pH = 7.4): 1.2471963
• Log P: 1.2472383
• 摩尔折射率: 53.3133 cm^3
• 极化性: 19.764154 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true