2-phenyl-5-methyl-4-hexanoyl-2,4-dihydro-3H-pyrazol-3-one | 18667-23-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: 2-phenyl-5-methyl-4-hexanoyl-2,4-dihydro-3H-pyrazol-3-one
• 英文别名: 4-hexanoyl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one；1-phenyl-3-methyl-4-hexanoylpyrazol-5-one；4-caproyl-1-phenyl-3-methyl-2-pyrazolone；1-Phenyl-3-methyl-4-caproyl-5-pyrazolon；2-Pyrazolin-5-one, 4-hexanoyl-3-methyl-1-phenyl-；4-hexanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
• CAS: 18667-23-7
• 化学式: C₁₆H₂₀N₂O₂
• 分子量: 272.347
• InChiKey: IIMXGOZCAZBYLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  2-phenyl-5-methyl-4-hexanoyl-2,4-dihydro-3H-pyrazol-3-one 以 乙醇 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Synthesis, Characterization and Antimicrobial Screening of Some 4-Acylpyrazoloimines and Some 3d Transition Metal(II) Complexes

  摘要：

  一些4-酰基吡唑亚胺及其3d过渡金属(II)配合物已被合成。通过元素分析、摩尔电导、磁化率测量和光谱方法对配体及其3d过渡金属配合物进行了表征。配体表现为单阴离子 ONO 或 ONS 供体分子。微量分析、电子光谱和磁学测量表明该金属配合物为ML2型。所有合成的化合物都针对一些革兰氏阳性和革兰氏阴性临床菌株进行了体外抗菌活性筛选。抗菌活性测试结果表明，金属衍生物比亚胺对细菌菌株具有更强的活性。

  DOI：

  10.14233/ajchem.2014.16572

文献信息

• Synthesis, Characterization and in vitro Antibacterial Activity of Co(II), Cu(II) and Ni(II) Complexes with 4-Acylpyrazol-5-one Schiff Bases
  作者：J.N. Asegbeloyin、I.C. Agbo、P.O. Ukoha、I. Babahan、E.C. Okafor

  DOI：10.14233/ajchem.2014.17615

  日期：——

  The condensation reactions of 4-acylpyrazol-5-ones with some organic molecules with hydrazide moiety gave ONO and ONS donor Schiff base ligands. The ligands behaved as mono-anionic species when reacted with Co(II), Cu(II) and Ni(II) chlorides to form six co-ordinate ML2 type metal complexes. IR spectra show that the ligands act in a tridentate manner and coordinated ONO and ONS donor groups of the ligands to Ni(II), Cu(II) and Co(II) ions. The ligands and complexes were characterized by elemental analysis and spectroscopic methods, while the metal complexes were further characterized by conductivity and magnetic measurements. All the synthesized compounds were screened for their in vitro antibacterial activity against some Gram positive and Gram negative clinical bacterial strains. The metal complexes showed better antibacterial activity when compared to the Schiff bases.

  4-酰基吡唑-5-酮与一些带有酰肼部分的有机分子的缩合反应得到ONO和ONS供体希夫碱配体。当与氯化钴(II)、氯化铜(II)和氯化镍(II)反应形成六配位ML2型金属配合物时，配体表现为单阴离子物质。红外光谱显示配体以三齿方式起作用，并将配体的ONO和ONS供体基团与Ni(II)、Cu(II)和Co(II)离子配位。通过元素分析和光谱方法对配体和配合物进行了表征，而金属配合物则通过电导率和磁性测量进一步进行了表征。筛选所有合成的化合物对一些革兰氏阳性和革兰氏阴性临床菌株的体外抗菌活性。与席夫碱相比，金属配合物表现出更好的抗菌活性。
• A novel cobalt(II) acylpyrazolonate complex with intermolecular hydrogen bond: Synthesis, structure and properties
  作者：Jia-Min Li、Jin-Zhou Li、Heng-Qiang Zhang、Li-Ying Xu

  DOI：10.1016/j.inoche.2010.01.023

  日期：2010.5

  Abstract A new cobalt complex, [Co(L)2·(H2O)2](HL = 4-hexanoyl-3-methyl-1-phenyl-1H -pyrazol-5(4H)-one), was synthesized by us. The complex was characterized by single crystal X-ray diffraction, IR, UV, fluorescence spectra and thermogravimetric analysis. The results of characterization showed that the crystal is monoclinic system with crystal parameters: a = 15.2439(12) A, b = 7.4101(6) A, c = 15

  摘要 我们合成了一种新的钴配合物[Co(L)2·(H2O)2](HL = 4-己酰基-3-甲基-1-苯基-1H-吡唑-5(4H)-one)。通过单晶X射线衍射、红外、紫外、荧光光谱和热重分析对该配合物进行了表征。表征结果表明该晶体为单斜晶系，晶体参数为：a=15.2439(12)A，b=7.4101(6)A，c=15.7381(18)A，Z=2，S=1.074。发现Co2+位于复合体的反演中心。Co(II) 具有理想的八面体配位环境，在赤道平面上有四个 HL 配体的氧原子，在轴向位置有两个水分子。由于来自配体内发射激发态的荧光，该复合物呈现黄色发射。
• Okafor, Emmanuel C.; Uzoukwu, Bieluonwu A., Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1992, vol. 22, p. 921 - 928
  作者：Okafor, Emmanuel C.、Uzoukwu, Bieluonwu A.

  DOI：——

  日期：——
• Uzoukwu, Bieluonwu Augustus, Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1992, vol. 22, p. 185 - 194
  作者：Uzoukwu, Bieluonwu Augustus

  DOI：——

  日期：——
• Uzoukwu, Bieluonwu Augustus, Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1991, vol. 21, p. 881 - 896
  作者：Uzoukwu, Bieluonwu Augustus

  DOI：——

  日期：——