ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-4-carboxylate

• ChemBase编号: 120980
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: N1(C(=O)C(C=N1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)C1C=NN(C1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3
• InChIKey: BKAQQUZLVZCBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-oxo-1-phenyl-4H-pyrazole-4-carboxylate
• 别名: ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-4-carboxylate

登记号

• PubChem SID: 162215333
• PubChem CID: 12298630

理论计算性质

• Acid pKa: 14.411391
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2758397
• LogD (pH = 7.4): 1.2758397
• Log P: 1.2758397
• 摩尔折射率: 60.8254 cm^3
• 极化性: 23.361912 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true