ethyl 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

• ChemBase编号: 122151
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(c(nn(c1C)CC)C)C(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C13H18N2O4/c1-5-15-9(4)12(8(3)14-15)10(16)7-11(17)13(18)19-6-2/h5-7H2,1-4H3
• InChIKey: TZFQHXZYCKVKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate
• IUPAC传统名: ethyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,4-dioxobutanoate
• 别名: ethyl 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

登记号

• PubChem SID: 162216504
• PubChem CID: 16394821

理论计算性质

• Acid pKa: 8.814685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5631516
• LogD (pH = 7.4): 1.5475769
• Log P: 1.5639763
• 摩尔折射率: 81.0618 cm^3
• 极化性: 26.290628 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true