8-chloro-3-(4-methoxy-2-methylphenyl)-2-methylsulfanylmethyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene | 1338727-92-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: 8-chloro-3-(4-methoxy-2-methylphenyl)-2-methylsulfanylmethyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene
• CAS: 1338727-92-6
• 化学式: C₁₉H₂₀ClN₃OS
• 分子量: 373.906
• InChiKey: HFIBFRMLDYFAGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.72
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  39.42
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-氨基戊烷 、 8-chloro-3-(4-methoxy-2-methylphenyl)-2-methylsulfanylmethyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene 以 异丙醇 为溶剂， 反应 4.0h， 生成 8-(3-pentylamino)-2-methylthiomethyl-3-(2-methyl-4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine hydrochloride
  参考文献：
  名称：

  6,7-Dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidines and their derivatives as novel corticotropin-releasing factor 1 receptor antagonists

  摘要：

  To identify an orally active corticotropin-releasing factor 1 receptor antagonist, a series of 6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidines and their derivatives were designed, synthesized and evaluated. An in vitro study followed by in vivo and pharmacokinetic studies of these heterotricyclic compounds led us to the discovery of an orally active CRF1 receptor antagonist. The results of a structure-activity relationship study are presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.07.055
• 作为产物：
  描述：

  4-甲氧基-2-甲基苯乙腈 在 sodium ethanolate 、 一水合肼 、 溶剂黄146 、 N,N-二乙基苯胺 、 三氯氧磷 作用下， 以 甲苯 为溶剂， 反应 11.0h， 生成 8-chloro-3-(4-methoxy-2-methylphenyl)-2-methylsulfanylmethyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene
  参考文献：
  名称：

  6,7-Dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidines and their derivatives as novel corticotropin-releasing factor 1 receptor antagonists

  摘要：

  To identify an orally active corticotropin-releasing factor 1 receptor antagonist, a series of 6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidines and their derivatives were designed, synthesized and evaluated. An in vitro study followed by in vivo and pharmacokinetic studies of these heterotricyclic compounds led us to the discovery of an orally active CRF1 receptor antagonist. The results of a structure-activity relationship study are presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.07.055