5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole | 1196986-24-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole
• CAS: 1196986-24-9
• 化学式: C₁₆H₁₃FN₂O
• 分子量: 268.29
• InChiKey: KTBKGUYVEFVMLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  37.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-甲氧基苯甲醛 在 碘 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 12.02h， 生成 5-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazole
  参考文献：
  名称：

  涉及2,3-二氮杂戊二烯基阳离子的diaza-Nazarov环化反应，用于合成多取代的吡唑

  摘要：

  描述了前所未有的碘介导的diaza-Nazarov（DAN）型环化反应，该反应可通过易用的起始原料通过烯胺-亚胺离子中间体构建取代的吡唑。氧化环化反应在绿色条件下具有显着的区域选择性。这种一锅，高效且操作简单的三组分分子内区域选择性DAN环化反应显示了广泛的底物范围。已经用密度泛函理论在气相和溶液相中探索了反应途径的二分法。在可能的1,5-，1,6-和1,7-电环化中，DAN环化（即1,5-途径）提供了最低的活化能垒，支持了我们的实验观察。

  DOI：

  10.1039/c7ob01949a

文献信息

• [EN] NOVEL SUBSTITUTED PYRAZOLES, 1,2,4-OXADIAZOLES, AND 1,3,4-OXADIAZOLES<br/>[FR] NOUVEAUX PYRAZOLES SUBSTITUÉS, 1,2,4-OXADIAZOLES, ET 1,3,4-OXADIAZOLES
  申请人：MERCK & CO INC

  公开号：WO2009146343A1

  公开（公告）日：2009-12-03

  The present invention relates to novel amyloid binding compounds and methods for measuring effects of the compounds, by measuring changes of amyloid plaque level in living patients. More specifically, the present invention relates to a method of using the compounds of this invention as tracers in positron emission tomography (PET) imaging to study amyloid deposits in brain in vivo to allow diagnosis of Alzheimer's disease. Thus, the present invention relates to use of the novel amyloid binding compounds as a diagnostic. The invention further relates to a method of measuring clinical efficacy of Alzheimer's disease therapeutic agents. Specifically, the present invention relates to novel aryl or heteroaryl substituted pyrazole derivatives, compositions, and therapeutic uses and processes for making such compounds.

  本发明涉及新型淀粉样蛋白结合化合物和测量这些化合物效果的方法，通过测量活体患者淀粉样斑块水平的变化。更具体地说，本发明涉及一种利用本发明化合物作为示踪剂在正电子发射断层扫描（PET）成像中研究活体大脑中淀粉样沉积以进行阿尔茨海默病诊断的方法。因此，本发明涉及将新型淀粉样蛋白结合化合物用作诊断的用途。该发明还涉及一种测量阿尔茨海默病治疗药物临床疗效的方法。具体而言，本发明涉及新型芳基或杂环芳基取代的吡唑衍生物、组成物和制备此类化合物的治疗用途和方法。
• Novel Substituted Pyrazoles, 1,2,4-Oxadiazoles, and 1,3,4-Oxadiazoles
  申请人：Barrow James C.

  公开号：US20110081297A1

  公开（公告）日：2011-04-07

  The present invention relates to novel amyloid binding compounds and methods for measuring effects of the compounds, by measuring changes of amyloid plaque level in living patients. More specifically, the present invention relates to a method of using the compounds of this invention as tracers in positron emission tomography (PET) imaging to study amyloid deposits in brain in vivo to allow diagnosis of Alzheimer's disease. Thus, the present invention relates to use of the novel amyloid binding compounds as a diagnostic. The invention further relates to a method of measuring clinical efficacy of Alzheimer's disease therapeutic agents. Specifically, the present invention relates to novel aryl or heteroaryl substituted pyrazole derivatives, compositions, and therapeutic uses and processes for making such compounds.

  本发明涉及新型淀粉样蛋白结合化合物及测量这些化合物效果的方法，通过测量活体患者淀粉样斑块水平的变化来实现。更具体地说，本发明涉及使用本发明化合物作为追踪剂在正电子发射断层扫描（PET）成像中研究体内脑部淀粉样沉积，以诊断阿尔茨海默病。因此，本发明涉及将新型淀粉样蛋白结合化合物用作诊断工具。本发明还涉及测量阿尔茨海默病治疗药物的临床疗效的方法。具体而言，本发明涉及新型芳基或杂环芳基取代的吡唑衍生物、组成物以及制备这些化合物的治疗用途和过程。
• Design, synthesis and structure–activity relationships of 3,5-diaryl-1H-pyrazoles as inhibitors of arylamine N-acetyltransferase
  作者：Elizabeth Fullam、James Talbot、Areej Abuhammed、Isaac Westwood、Stephen G. Davies、Angela J. Russell、Edith Sim

  DOI：10.1016/j.bmcl.2013.02.052

  日期：2013.5

  The synthesis and inhibitory potencies of a novel series of 3,5-diaryl-1H-pyrazoles as specific inhibitors of prokaryotic arylamine N-acetyltransferase enzymes is described. The series is based on hit compound 1 3,5-diaryl-1H-pyrazole identified from a high-throughout screen that has been carried out previously and found to inhibit the growth of Mycobacterium tuberculosis. (C) 2013 Elsevier Ltd. All rights reserved.
• The diaza-Nazarov cyclization involving a 2,3-diaza-pentadienyl cation for the synthesis of polysubstituted pyrazoles
  作者：Balakrishna Aegurla、Rama Krishna Peddinti

  DOI：10.1039/c7ob01949a

  日期：——

  diaza-Nazarov (DAN) type cyclization for the construction of substituted pyrazoles from easily available starting materials via an enamine–iminium ion intermediate is described. The oxidative cyclization worked under green conditions with remarkable regioselectivity. This one-pot, efficient and operationally simple three-component intramolecular regioselective DAN cyclization displayed a wide range of

  描述了前所未有的碘介导的diaza-Nazarov（DAN）型环化反应，该反应可通过易用的起始原料通过烯胺-亚胺离子中间体构建取代的吡唑。氧化环化反应在绿色条件下具有显着的区域选择性。这种一锅，高效且操作简单的三组分分子内区域选择性DAN环化反应显示了广泛的底物范围。已经用密度泛函理论在气相和溶液相中探索了反应途径的二分法。在可能的1,5-，1,6-和1,7-电环化中，DAN环化（即1,5-途径）提供了最低的活化能垒，支持了我们的实验观察。