ethyl (2Z)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-(N-hydroxyimino)acetate

• ChemBase编号: 249379
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(n(nc1C)c1ccccc1)C)/C(=N/O)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C15H17N3O3/c1-4-21-15(19)14(17-20)13-10(2)16-18(11(13)3)12-8-6-5-7-9-12/h5-9,20H,4H2,1-3H3/b17-14-
• InChIKey: KYKAUQWIZZHGLZ-VKAVYKQESA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-(N-hydroxyimino)acetate
• IUPAC传统名: ethyl (2Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-hydroxyimino)acetate
• 别名: ethyl (2Z)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)(hydroxyimino)acetate

登记号

• MDL号: MFCD06655755
• PubChem SID: 164305289
• PubChem CID: 9614813

理论计算性质

• Acid pKa: 5.527076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3521674
• LogD (pH = 7.4): 0.8815469
• Log P: 2.6527526
• 摩尔折射率: 79.698 cm^3
• 极化性: 30.471354 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 2.901

产品相关信息

• 纯度: 95%