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

• ChemBase编号: 120832
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: C1(C(=O)NN=C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C=NNC1=O
• InChI: InChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-7-8-5(4)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: FTVCASSWGUDZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3-oxo-2,4-dihydropyrazole-4-carboxylate
• 别名: ethyl 5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylate

登记号

• PubChem SID: 162215185
• PubChem CID: 21652347

理论计算性质

• Acid pKa: 11.701138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60581195
• LogD (pH = 7.4): -0.6058142
• Log P: -0.6057948
• 摩尔折射率: 36.1511 cm^3
• 极化性: 13.902533 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true