1-(2,2-Dimethylpropyl)-1,2,4-triazole | 666836-17-5

• 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-(2,2-Dimethylpropyl)-1,2,4-triazole
• CAS: 666836-17-5
• 化学式: C₇H₁₃N₃
• 分子量: 139.2
• InChiKey: RWLDEANYDIXQFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,6-双(溴甲基)吡啶 、 1-(2,2-Dimethylpropyl)-1,2,4-triazole 以 1,4-二氧六环 为溶剂， 以100%的产率得到
  参考文献：
  名称：

  Syntheses, characterization, density functional theory calculations, and activity of tridentate SNS zinc pincer complexes based on bis-imidazole or bis-triazole precursors

  摘要：

  A series of tridentate pincer ligands, each possessing two sulfur-and one nitrogen-donor functionalities (SNS), based on bis-imidazole or bis-triazole salts were metallated with ZnCl2 to give new tridentate SNS pincer zinc(II) complexes [(SNS)ZnCl](+). The zinc complexes serve as models for the zinc active site in liver alcohol dehydrogenase (LADH) and were characterized with single crystal X-ray diffraction, H-1, C-13, and HSQC NMR spectroscopies, electrospray mass spectrometry, and elemental analysis. The zinc complexes feature SNS donor atoms and pseudotetrahedral geometry about the zinc center, as is seen for liver alcohol dehydrogenase. The bond lengths and bond angles of the zinc complexes correlate well to those in horse LADH. The SNS ligand precursors were characterized with H-1, C-13, and HSQC NMR spectroscopies, elemental analysis, and cyclic voltammetry, and were found to be redox active. Gaussian calculations were performed and agree with the experimentally observed oxidation potentials for the pincer ligand precursors. The zinc complexes were screened for the reduction of electron-poor aldehydes in the presence of a hydrogen donor, 1-benzyl-1,4-dihydronicotinamide (BNAH), and it was determined that they enhance the reduction of electron-poor aldehydes. The SNS zinc pincer complexes with bis-triazole ligand precursors exhibit higher activity for the reduction of 4-nitrobenzaldehyde than do SNS zinc pincer complexes with bis-imidazole ligand precursors. Quantitative stoichiometric conversion was seen for the reduction of pyridine-2-carboxaldehyde via SNS zinc pincer complexes with either bis-imidazole or bis-triazole ligand precursors. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.12.047

文献信息

• ISOXAZOLINE DERIVATIVES AS ANTIPARASITIC AGENTS
  申请人：Vaillancourt Valerie A.

  公开号：US20120035122A1

  公开（公告）日：2012-02-09

  This invention recites isoxazoline substituted azetidine derivatives of Formula (1) stereoisomers thereof, veterinarily acceptable salts thereof, compositions thereof, and their use as a parasiticide in mammals and birds. R 1a , R 1b , R 1c , R 2 , R 3 , R 4 , R 6 , and n are as described herein.

  这项发明涉及公式（1）的异噁唑烷取代的氮杂环丙烷衍生物及其立体异构体，其兽医学上可接受的盐，其组合物，以及它们作为哺乳动物和鸟类的驱虫剂的用途。R1a，R1b，R1c，R2，R3，R4，R6和n如本文所述。
• TRIPHENYLETHYLENE COMPOUNDS AND USES THEREOF
  申请人：Purdue Research Foundation

  公开号：US20170144975A1

  公开（公告）日：2017-05-25

  Triphenylethylene compounds as dual aromatase inhibitors and selective estrogen receptors modulators are described. Also described are methods for treating patients of breast cancers, and patients of breast cancer comorbid with osteoporosis, using the described triphenylethylence compounds or pharmaceutical formulations thereof.

  描述了三苯乙烯化合物作为双重芳香化酶抑制剂和选择性雌激素受体调节剂。还描述了使用所述三苯乙烯化合物或其药物制剂治疗乳腺癌患者和乳腺癌合并骨质疏松症患者的方法。
• Crf Receptor Antagonists and Methods Relating Thereto
  申请人：Luo Zhiyong

  公开号：US20070287705A1

  公开（公告）日：2007-12-13

  CRF receptor antagonists are disclosed which have utility in the treatment of a variety of disorders, including the treatment of disorders manifesting hypersecretion of CRF in a warm blooded animals, such as stroke. The CRF receptor antagonists of this invention have the following structure (I), including stereoisomers, prodrugs and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, Y, Ar, and het are as defined herein. Compositions containing a CRF receptor antagonist in combination with a pharmaceutically acceptable carrier are also disclosed, as well as methods for use of the same.

  本发明揭示了CRF受体拮抗剂，其在治疗各种疾病中具有用途，包括治疗温血动物中CRF分泌过多表现的疾病，例如中风。本发明的CRF受体拮抗剂具有以下结构（I），包括立体异构体、前药和其药物可接受的盐，其中R1、R2、R3、Y、Ar和het的定义如下。本发明还揭示了含有CRF受体拮抗剂和药物可接受载体的组合物，以及使用它们的方法。
• HETEROARYL COMPOUNDS AS P2Y1 RECEPTOR INHIBITORS
  申请人：Sutton James C.

  公开号：US20100093689A1

  公开（公告）日：2010-04-15

  The present invention provides novel heteroaryl compounds and analogues thereof, which are selective inhibitors of the human P2Y 1 receptor. The invention also provides for various pharmaceutical compositions of the same and methods for treating diseases responsive to modulation of P2Y 1 receptor activity.

  本发明提供了新型杂环芳基化合物及其类似物，它们是选择性抑制人类P2Y1受体的药物。本发明还提供了各种该药物的制剂和调节P2Y1受体活性治疗疾病的方法。
• Substituted imidazoles as bombesin receptor subtype-3 modulators
  申请人：Dobbelaar Peter H.

  公开号：US20100204236A1

  公开（公告）日：2010-08-12

  Certain novel substituted imidazoles are ligands of the human bombesin receptor and, in particular, are selective ligands of the human bombesin receptor subtype-3 (BRS-3). They are therefore useful for the treatment, control, or prevention of diseases and disorders responsive to the modulation of BRS-3, such as obesity, and diabetes.

  某些新型取代咪唑是人类炸弹肽受体的配体，特别是人类炸弹肽受体亚型-3（BRS-3）的选择性配体。因此，它们可用于治疗、控制或预防对BRS-3调节敏感的疾病和障碍，例如肥胖症和糖尿病。