2-(5-(2-thienyl)-3-trifluoromethylpyrazol-1-yl)-4-phenylthiazole | 128228-83-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(5-(2-thienyl)-3-trifluoromethylpyrazol-1-yl)-4-phenylthiazole
• 英文别名: 4-phenyl-2-[5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole；4-phenyl-2-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• CAS: 128228-83-1
• 化学式: C₁₇H₁₀F₃N₃S₂
• mdl: MFCD06239656
• 分子量: 377.414
• InChiKey: CXKGKODNAYIQQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  87.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (4-苯基-2-噻唑)-肼 、 2-噻吩甲酰三氟丙酮 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以52%的产率得到2-(5-(2-thienyl)-3-trifluoromethylpyrazol-1-yl)-4-phenylthiazole
  参考文献：
  名称：

  Singh; Sehgal; Sing Tarar, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1990, vol. 29, # 4, p. 310 - 314

  摘要：

  DOI：

文献信息

• The regioselectivity of the formation of 2-pyrazolylthiazoles and their precursors from the reaction of 2-hydrazinothiazoles with 4,4,4-trifluoro-1-hetaryl-1,3-butanediones
  作者：Anna B. Denisova、Vyacheslav Ya. Sosnovskikh、Wim Dehaen、Suzanne Toppet、Luc Van Meervelt、Vasiliy A. Bakulev

  DOI：10.1016/s0022-1139(02)00060-x

  日期：2002.6

  Reaction of 2-hydrazinothiazoles 1 with 1-thienyl- and 1-furyl-1,3-butanediones 2a,b in methanol in the presence of hydrochloric acid mainly leads to a mixture of pyrazoles 3 and pyrazolines 4 or pyrazoles 3 and 5 in strong acidic conditions. Isomeric hydrazones 6 and pyrazolines 4 were formed and isolated in these reactions in the absence of hydrochloric acid. It has been shown that the regioselectivity in the reaction of diketones 2 with hydrazine 1 is governed by both the concentration of acid and the nature of substituents in the 1,3-diketones 2. Cyclization of hydrazones 6 is shown to occur under milder conditions than dehydration for pyrazolines 4. The new heterocyclic compounds were prepared and fully characterized by NMR spectra and by X-ray analysis for 3c. (C) 2002 Elsevier Science B.V. All rights reserved.
• SINGH, S. P.;SEHGAL, SUBHASH;TARAR, LUKHVINDER SINGH;DHAWAN, S. N., INDIAN J. CHEM. B, 29,(1990) N, C. 310-314
  作者：SINGH, S. P.、SEHGAL, SUBHASH、TARAR, LUKHVINDER SINGH、DHAWAN, S. N.

  DOI：——

  日期：——
• Singh; Sehgal; Sing Tarar, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1990, vol. 29, # 4, p. 310 - 314
  作者：Singh、Sehgal、Sing Tarar、Dhawan

  DOI：——

  日期：——