4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 239144
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: c1(c(c([nH]c1C)C(=O)O)CC)C(=O)N
• Canonical SMILES: CCc1c(C(=O)N)c([nH]c1C(=O)O)C
• InChI: InChI=1S/C9H12N2O3/c1-3-5-6(8(10)12)4(2)11-7(5)9(13)14/h11H,3H2,1-2H3,(H2,10,12)(H,13,14)
• InChIKey: WVQHKUYRDYFEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

登记号

• MDL号: MFCD22565854
• PubChem SID: 164295054
• PubChem CID: 71756338

理论计算性质

• Acid pKa: 3.4708917
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3807517
• LogD (pH = 7.4): -2.744952
• Log P: 0.63890564
• 摩尔折射率: 51.8208 cm^3
• 极化性: 18.669035 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.612

产品相关信息

• 纯度: 95%