5-(2,5-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 94474
• 分子式: C10H6F2N2O3
• 平均质量: 240.1630464
• 单一同位素质量: 240.0346485
• SMILES: [nH]1c(c(c2c(ccc(c2)F)F)[nH]c1=O)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]c(=O)[nH]c1C(=O)O)F
• InChI: InChI=1S/C10H6F2N2O3/c11-4-1-2-6(12)5(3-4)7-8(9(15)16)14-10(17)13-7/h1-3H,(H,15,16)(H2,13,14,17)
• InChIKey: WKFMMPKZACQYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-(2,5-difluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-(2,5-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

登记号

• MDL号: MFCD08458027
• PubChem SID: 162081128
• PubChem CID: 26985136

理论计算性质

• Acid pKa: 2.6010602
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9650693
• LogD (pH = 7.4): -2.6644325
• Log P: 0.8430597
• 摩尔折射率: 53.7658 cm^3
• 极化性: 19.33354 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true