2-(4-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)pyridine-3-carboxylic acid

• ChemBase编号: 37096
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: n1cccc(c1C1=NC(C(=O)N1)(C)CC)C(=O)O
• Canonical SMILES: CCC1(C)N=C(NC1=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-3-12(2)11(18)14-9(15-12)8-7(10(16)17)5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17)(H,14,15,18)
• InChIKey: BXOKENWBKGSFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(4-ethyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid
• 别名: 2-(4-Ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid

登记号

• MDL号: MFCD12028093
• PubChem SID: 161000403
• PubChem CID: 13250645

理论计算性质

• Acid pKa: 3.6558623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7565963
• LogD (pH = 7.4): -2.2285364
• Log P: 1.0999744
• 摩尔折射率: 63.5555 cm^3
• 极化性: 24.079071 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false