1-(3-ethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 279788
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1(c(n(c(c1)C)c1cc(ccc1)CC)C)C(=O)O
• Canonical SMILES: CCc1cccc(c1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C15H17NO2/c1-4-12-6-5-7-13(9-12)16-10(2)8-14(11(16)3)15(17)18/h5-9H,4H2,1-3H3,(H,17,18)
• InChIKey: YNONIBRUXQZDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-(3-ethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• 别名: 1-(3-ethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD08444905
• PubChem SID: 164335698
• PubChem CID: 16228335

理论计算性质

• Acid pKa: 3.3852403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8637522
• LogD (pH = 7.4): -0.54539037
• Log P: 2.9702
• 摩尔折射率: 83.0082 cm^3
• 极化性: 27.774075 Å^3
• 极化表面积: 42.23 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): 4.935

产品相关信息

• 纯度: 95%