methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate

• ChemBase编号: 123674
• 分子式: C7H10N2O3
• 平均质量: 170.1659
• 单一同位素质量: 170.06914219
• SMILES: C1(C(=O)NN=C1C)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=NNC1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-4-5(3-6(10)12-2)7(11)9-8-4/h5H,3H2,1-2H3,(H,9,11)
• InChIKey: VGQYIXYOOHAYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate
• IUPAC传统名: methyl 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetate
• 别名: methyl 2-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetate

登记号

• PubChem SID: 162218027
• PubChem CID: 45492311

理论计算性质

• Acid pKa: 10.269227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5417533
• LogD (pH = 7.4): -0.54230684
• Log P: -0.54172665
• 摩尔折射率: 40.4282 cm^3
• 极化性: 15.71513 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