1-benzyl-3-methyl-5-phenyl-pyrazole | 73882-47-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-benzyl-3-methyl-5-phenyl-pyrazole
• 英文别名: 1-benzyl-3-methyl-5-phenylpyrazole；1-benzyl-3-methyl-5-phenyl-1H-pyrazole；3-Methyl-5-phenyl-1-benzyl-pyrazol
• CAS: 73882-47-0
• 化学式: C₁₇H₁₆N₂
• 分子量: 248.327
• InChiKey: QYXMUBKAWTVLKM-UHFFFAOYSA-N

物化性质

• 熔点：
  76-77 °C
• 沸点：
  407.7±24.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  4-(乙硫基)-4-苯基丁-3-烯-2-酮 、 苄基肼 在 溶剂黄146 作用下， 以 叔丁醇 为溶剂， 反应 5.0h， 以96%的产率得到1-benzyl-3-methyl-5-phenyl-pyrazole
  参考文献：
  名称：

  Regioselective synthesis of multisubstituted pyrazoles via cyclocondensation of β-thioalkyl-α,β-unsaturated ketones with hydrazines

  摘要：

  Multisubstituted pyrazoles were efficiently synthesized by cyclocondensation of beta-thioalkyl-alpha,beta-unsaturated ketones with hydrazines under relatively mild conditions. A one-pot synthetic protocol through tandem Liebeskind-Srogl cross-coupling/cyclocondensation using alpha-oxo ketene dithioacetals as the starting materials was also realized for the same purpose. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.08.168

文献信息

• Porphyrins with four azole substituents in meso positions: X-ray crystal structure of Meso-tetrakis-(1-benzylpyrazol-4-yl)-porphyrin at 200 K
  作者：Andreas Werner、Ana Sánchez-Migallón、Alain Fruchier、José Elguero、Cristina Fernández-Castaño、Concepción Foces-Foces

  DOI：10.1016/0040-4020(95)00159-6

  日期：1995.4

  Several new porphyrins have been prepared in improved yields using an established method which was adapted to formylpyrazoles bearing on the pyrazole N1-nitrogen protective groups. The deprotection of N-para-methoxybenzyl and SEM protected meso-pyrazolylporphyrins afforded the first known pyrazolylporphyrins with pyrazole free NH groups. The crystal and molecular structure of meso-tetrakis-1-(benz

  使用已建立的方法已经以提高的收率制备了几种新的卟啉，该方法适用于带有吡唑N 1-氮保护基的甲酰基吡唑。的脱保护的N-对甲氧基苄基和SEM保护的内消旋-pyrazolylporphyrins得到与吡唑游离N的第一个已知pyrazolylporphyrins ħ组。通过X射线分析已经解析了内消旋-四（-1-）（苄基-吡唑-4-基）卟啉4a的晶体和分子结构。卟啉核显示出与中观相似的键距和键角-四苯基卟啉本身。吡唑环几乎垂直于大环，使得吡唑N 2原子的氮原子孤对（ααββ阻转异构体）位于其上，下，下，上。
• Scope and Limitations in the Regioselective Synthesis of 1,3,5-Trisubstituted Pyrazoles from b-Amino Enones and Hydrazine Derivatives. 13C-Chemical Shift Prediction Rules for 1,3,5-Trisubstituted Pyrazoles
  作者：Alfonso González-Ortega、M. Luisa Sádaba、Angel Alberola、Luis Calvo Bleye、M. Carmen Sañudo

  DOI：10.3987/com-00-9102

  日期：——
• Tarrago, Georges; Ramdani, Abdelkrim; Elguero, Jose, Journal of Heterocyclic Chemistry, 1980, vol. 17, # 1, p. 137 - 142
  作者：Tarrago, Georges、Ramdani, Abdelkrim、Elguero, Jose、Espada, Modesta

  DOI：——

  日期：——