2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-one

• ChemBase编号: 307931
• 分子式: C7H10N2O2
• 平均质量: 154.1665
• 单一同位素质量: 154.07422757
• SMILES: c1(n(ncc1)C)C(=O)COC
• Canonical SMILES: COCC(=O)c1ccnn1C
• InChI: InChI=1S/C7H10N2O2/c1-9-6(3-4-8-9)7(10)5-11-2/h3-4H,5H2,1-2H3
• InChIKey: MESUCFVONCVLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(2-methylpyrazol-3-yl)ethanone
• 别名: 2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethanone

登记号

• CAS号: 1177283-64-5
• MDL号: MFCD09864442

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2953778
• LogD (pH = 7.4): -0.29536715
• Log P: -0.29536703
• 摩尔折射率: 51.6951 cm^3
• 极化性: 15.217271 Å^3
• 极化表面积: 44.12 Å^2