2-hydroxymethyl-4-[5-(4-methoxyphenyl)-3-(4-pyridyl)-1H-1-pyrazolyl]-1-benzenesulfonamide | 304648-05-3

• 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-hydroxymethyl-4-[5-(4-methoxyphenyl)-3-(4-pyridyl)-1H-1-pyrazolyl]-1-benzenesulfonamide
• 英文别名: 2-(Hydroxymethyl)-4-[5-(4-methoxyphenyl)-3-pyridin-4-ylpyrazol-1-yl]benzenesulfonamide
• CAS: 304648-05-3
• 化学式: C₂₂H₂₀N₄O₄S
• 分子量: 436.491
• InChiKey: STOFBGDCAUEXOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  129
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  丙酸酐 、 2-hydroxymethyl-4-[5-(4-methoxyphenyl)-3-(4-pyridyl)-1H-1-pyrazolyl]-1-benzenesulfonamide 在 吡啶 作用下， 以 丙酸 为溶剂， 反应 19.0h， 以62%的产率得到5-[5-(4-methoxyphenyl)-3-(4-pyridyl)-1H-1-pyrazolyl]-2-sulfamoylbenzyl propionate
  参考文献：
  名称：

  Modified reaction conditions to achieve high regioselectivity in the two component synthesis of 1,5-diarylpyrazoles

  摘要：

  The factors affecting regioselectivity during the formation of 1,5-diarylpyrazoles from aryl hydrazines and 1,3-diketones are identified and the regioisomers were characterized by 1D NOESY, LC-NMR and X-ray analyses. A simple alteration in the usual reaction conditions is reported, which allows the exclusive formation of 1,5-diarylpyrazoles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.08.100
• 作为产物：
  描述：

  4-hydrazino-2-hydroxymethyl-1-benzenesulfonamide hydrochloride 、 (Z)-3-Hydroxy-3-(4-methoxy-phenyl)-1-pyridin-4-yl-propenone 以 乙醇 为溶剂， 反应 5.0h， 以81%的产率得到2-hydroxymethyl-4-[5-(4-methoxyphenyl)-3-(4-pyridyl)-1H-1-pyrazolyl]-1-benzenesulfonamide
  参考文献：
  名称：

  Modified reaction conditions to achieve high regioselectivity in the two component synthesis of 1,5-diarylpyrazoles

  摘要：

  The factors affecting regioselectivity during the formation of 1,5-diarylpyrazoles from aryl hydrazines and 1,3-diketones are identified and the regioisomers were characterized by 1D NOESY, LC-NMR and X-ray analyses. A simple alteration in the usual reaction conditions is reported, which allows the exclusive formation of 1,5-diarylpyrazoles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.08.100

文献信息

• HETEROARYLS AND USES THEREOF
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20130165483A1

  公开（公告）日：2013-06-27

  This invention provides compounds of formula IB: wherein HY, R 1 , R 2 , R 3 , R 15 , G 5 , G 6 , G 7 , G 8 , and G 9 are as described in the specification. The compounds are inhibitors of VPS34 and/or PI3K and are thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  本发明提供了式IB的化合物：其中HY，R1，R2，R3，R15，G5，G6，G7，G8和G9如规范中所述。这些化合物是VPS34和/或PI3K的抑制剂，因此对于治疗增殖性，炎症性或心血管疾病有用。