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

• ChemBase编号: 121462
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C16H16N2O4/c1-10-15(13(19)9-14(20)16(21)22-3)11(2)18(17-10)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
• InChIKey: VBQJJAMJORGUKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215815
• PubChem CID: 2772074

理论计算性质

• Acid pKa: 8.765068
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5078206
• LogD (pH = 7.4): 2.4899824
• Log P: 2.508319
• 摩尔折射率: 81.0229 cm^3
• 极化性: 31.051275 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true