ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

• ChemBase编号: 251318
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: N1=C(CC(=O)N1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: WBFXQKNQVZMOSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00020764
• PubChem SID: 164307228
• PubChem CID: 66636

理论计算性质

• Acid pKa: 10.07137
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2223184
• LogD (pH = 7.4): 2.2214062
• Log P: 2.22233
• 摩尔折射率: 60.8051 cm^3
• 极化性: 23.36184 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

分子性质

理化性质

• 疏水性(logP): 2.44

产品相关信息

• 纯度: 95%