ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 260001
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: c1(nn(cc1/C=N/O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1/C=N/O)c1ccccc1
• InChI: InChI=1S/C13H13N3O3/c1-2-19-13(17)12-10(8-14-18)9-16(15-12)11-6-4-3-5-7-11/h3-9,18H,2H2,1H3/b14-8+
• InChIKey: DRGVSDRFDDWPSJ-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenylpyrazole-3-carboxylate
• 别名: ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD12197095
• PubChem SID: 164315911
• PubChem CID: 42962777

理论计算性质

• Acid pKa: 8.469014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.326679
• LogD (pH = 7.4): 2.2917805
• Log P: 2.3271818
• 摩尔折射率: 71.2273 cm^3
• 极化性: 26.942505 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: 111 - 113°C
• 疏水性(logP): 2.852

产品相关信息

• 纯度: 95%