2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 250447
• 分子式: C14H16N2O4S
• 平均质量: 308.35284
• 单一同位素质量: 308.083078
• SMILES: c1(c(n(c(c1)C)Cc1ccc(S(=O)(=O)N)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)Cc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H16N2O4S/c1-9-7-13(14(17)18)10(2)16(9)8-11-3-5-12(6-4-11)21(15,19)20/h3-7H,8H2,1-2H3,(H,17,18)(H2,15,19,20)
• InChIKey: IQLLNIKUNMMXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
• 别名: 1-[4-(aminosulfonyl)benzyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD07348556
• PubChem SID: 164306357
• PubChem CID: 7131107

理论计算性质

• Acid pKa: 3.390697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43245667
• LogD (pH = 7.4): -1.7416245
• Log P: 1.6640154
• 摩尔折射率: 80.0396 cm^3
• 极化性: 30.581459 Å^3
• 极化表面积: 102.39 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: 199 - 201°C
• 疏水性(logP): 1.755

产品相关信息

• 纯度: 95%