(3-formyl-1-phenyl-1H-pyrazol-5-yl)methyl acetate

• ChemBase编号: 84820
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: n1(c2ccccc2)c(cc(n1)C=O)COC(=O)C
• Canonical SMILES: O=Cc1nn(c(c1)COC(=O)C)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-10(17)18-9-13-7-11(8-16)14-15(13)12-5-3-2-4-6-12/h2-8H,9H2,1H3
• InChIKey: YBCSQWIDYPOVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-formyl-1-phenyl-1H-pyrazol-5-yl)methyl acetate
• IUPAC传统名: (5-formyl-2-phenylpyrazol-3-yl)methyl acetate
• 别名: (3-formyl-1-phenyl-1H-pyrazol-5-yl)methyl acetate

登记号

• MDL号: MFCD01764640
• PubChem SID: 162071936
• PubChem CID: 2794938

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.039886
• LogD (pH = 7.4): 2.0398865
• Log P: 2.0398865
• 摩尔折射率: 66.4634 cm^3
• 极化性: 25.598558 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true