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

• ChemBase编号: 250288
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)/C(=N/O)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3/c1-4-22-15(20)14(18-21)13-9(2)17-19(10(13)3)12-7-5-11(16)6-8-12/h5-8,21H,4H2,1-3H3/b18-14-
• InChIKey: QZLRGQORTLZBCZ-JXAWBTAJSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07344328
• PubChem SID: 164306198
• PubChem CID: 9698942

理论计算性质

• Acid pKa: 5.104807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2212734
• LogD (pH = 7.4): 0.7406042
• Log P: 2.7954545
• 摩尔折射率: 79.9144 cm^3
• 极化性: 30.179054 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: 153 - 157°C
• 疏水性(logP): 3.245

产品相关信息

• 纯度: 95%