1-ethyl-5-phenyl-1H-1,2,3-triazole | 1378976-22-7

• 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-ethyl-5-phenyl-1H-1,2,3-triazole
• 英文别名: 3-ethyl-4-phenyl-1H-1,2,3-triazole；1-Ethyl-5-phenyltriazole；1-ethyl-5-phenyltriazole
• CAS: 1378976-22-7
• 化学式: C₁₀H₁₁N₃
• 分子量: 173.217
• InChiKey: NRLLJNXVCFXGQK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-苄基-4-苯基-1,2,3-噻唑 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 3.0h， 生成 1-ethyl-5-phenyl-1H-1,2,3-triazole
  参考文献：
  名称：

  通过 1,4-二取代三唑的烷基化脱苄基无钌制备 1,5-二取代三唑

  摘要：

  描述了一种将苄基叠氮化物与末端炔烃的铜催化“点击”偶极环加成反应的 1,4-二取代 1,2,3-三唑产物干净地转化为 1,5-二取代三唑的方法。在微波辐射下 1,4-二取代的 1,2,3-三唑的选择性 N-烷基化之后，通过用叔丁醇钾处理对所得的 1,3,4-三取代的三唑鎓阳离子进行脱苄基化。

  DOI：

  10.1055/s-0035-1562603

文献信息

• A New Method for the Synthesis of 1,5-Disubstituted 1,2,3-Triazoles via Triazolium Salt Intermediates
  作者：Shinichi Koguchi、Kazuki Izawa

  DOI：10.1055/s-0032-1316806

  日期：——

  the birth of my son. His name is Shigemasa. Abstract A new transition metal free procedure for the synthesis of 1,5-disubstituted 1,2,3-triazoles, which proceeds via a triazolium salt intermediate is described. A new transition metal free procedure for the synthesis of 1,5-disubstituted 1,2,3-triazoles, which proceeds via a triazolium salt intermediate is described.

  这项工作是在我儿子出生之际进行的。他的名字叫重政。 抽象 描述了一种新的不含过渡金属的合成方法，该方法可通过三唑鎓盐中间体进行合成1,5-二取代的1,2,3-三唑。 描述了一种新的不含过渡金属的合成方法，该方法可通过三唑鎓盐中间体进行合成1,5-二取代的1,2,3-三唑。
• Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition
  作者：Ute F. Röhrig、Somi Reddy Majjigapu、Aurélien Grosdidier、Sylvian Bron、Vincent Stroobant、Luc Pilotte、Didier Colau、Pierre Vogel、Benoît J. Van den Eynde、Vincent Zoete、Olivier Michielin

  DOI：10.1021/jm300260v

  日期：2012.6.14

  Indoleamine 2,3-dioxygenase 1 (IDO1) is an important therapeutic target treatment of diseases such as cancer that involve pathological immune escape. Starting from the scaffold of our previously discovered IDO1 inhibitor 4-phenyl-1,2,3-triazole, we used computational structure-based methods to design more potent ligands. This approach yielded highly efficient low molecular weight inhibitors, the most active being of nanomolar potency both in an enzymatic and in a cellular assay, while showing no cellular toxicity and a high selectivity for IDO1 over tryptophan 2,3-dioxygenase (TDO). A quantitative structure-activity relationship based on the electrostatic ligand-protein interactions in the docked binding modes and on the quantum chemically derived charges of the triazole ring demonstrated a good explanatory power for the observed activities.
• [EN] NAMPT MODULATORS<br/>[FR] MODULATEURS DE NAMPT
  申请人：CYTOKINETICS INC

  公开号：WO2021226276A2

  公开（公告）日：2021-11-11

  Provided are compounds of Formula (II): or a pharmaceutically acceptable salt thereof, wherein R1, n, and Y1 are as defined herein. Also provided is a pharmaceutically acceptable composition comprising a compound of Formula (II), or a pharmaceutically acceptable salt thereof. Also provided are methods of using a compound of Formula (II), or a pharmaceutically acceptable salt thereof.