3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid

• ChemBase编号: 121483
• 分子式: C13H15NO2S
• 平均质量: 249.3287
• 单一同位素质量: 249.08234973
• SMILES: c1(c(n2c(ccc2C)C)c(c(s1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(c(c1n1c(C)ccc1C)C)C
• InChI: InChI=1S/C13H15NO2S/c1-7-5-6-8(2)14(7)11-9(3)10(4)17-12(11)13(15)16/h5-6H,1-4H3,(H,15,16)
• InChIKey: FJEQPPDVCVKRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
• IUPAC传统名: 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
• 别名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid

登记号

• CAS号: 690990-60-4
• MDL号: MFCD03001418
• PubChem SID: 162215836
• PubChem CID: 754331

理论计算性质

• Acid pKa: 3.3791358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9561218
• LogD (pH = 7.4): 0.6555382
• Log P: 4.0636334
• 摩尔折射率: 80.3534 cm^3
• 极化性: 26.346601 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true