2-methyl-1-[4-(methylsulfanyl)phenyl]-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 91956
• 分子式: C19H17NO2S
• 平均质量: 323.40878
• 单一同位素质量: 323.09799979
• SMILES: n1(c2ccc(cc2)SC)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)n1c(cc(c1C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H17NO2S/c1-13-17(19(21)22)12-18(14-6-4-3-5-7-14)20(13)15-8-10-16(23-2)11-9-15/h3-12H,1-2H3,(H,21,22)
• InChIKey: QBOWQXIOUVDLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(methylsulfanyl)phenyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2-methyl-1-[4-(methylsulfanyl)phenyl]-5-phenylpyrrole-3-carboxylic acid
• 别名: 1-(4-Methylthiophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid 95%+

登记号

• MDL号: MFCD02180787
• PubChem SID: 162078654
• PubChem CID: 2736993

理论计算性质

• Acid pKa: 3.374302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.079089
• LogD (pH = 7.4): 0.67707515
• Log P: 4.1961
• 摩尔折射率: 105.9889 cm^3
• 极化性: 38.282402 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 202-203°C

安全信息

• 保存注意事项: Irritant