7-乙基-7,8-二氢茚o[4,5-d][1,2,3]三唑-6(1H)-酮 | 429683-81-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 中文名称: 7-乙基-7,8-二氢茚o[4,5-d][1,2,3]三唑-6(1H)-酮
• 英文名称: 7-ethyl-7,8-dihydro-2H-cyclopenta[e]benzotriazol-6-one
• CAS: 429683-81-8
• 化学式: C₁₁H₁₁N₃O
• 分子量: 201.228
• InChiKey: ABKCPHAHXXNKHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-乙基-7,8-二氢茚o[4,5-d][1,2,3]三唑-6(1H)-酮 、 1-己酮 在 sodium hydride 、 氯甲基甲基醚 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 盐酸 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 、 四氢呋喃 为溶剂， 生成 6,9a-diethyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza-cyclopenta[a]fluoren-7-one
  参考文献：
  名称：

  Triazolo-tetrahydrofluorenones as selective estrogen receptor beta agonists

  摘要：

  Several tetrahydrofluorenones with a triazole fused across C7-C8 showed high levels of ER beta-selectivity and were found to be potent ER beta-agonists. As a class they demonstrate improved oral bioavailability in the rat over a parent class of 7-hydroxy-tetrahydrolluorenones. The most selective agonist displayed 5.7 nM affinity and 333-fold selectivity for ER beta. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.103
• 作为产物：
  描述：

  5-(Acetylamino)-2-ethyl-1-indanone 在 palladium on activated charcoal 盐酸 、 氢气 、 硝酸 、 sodium nitrite 作用下， 以 甲醇 、 乙醇 、 乙酸乙酯 为溶剂， 生成 7-乙基-7,8-二氢茚o[4,5-d][1,2,3]三唑-6(1H)-酮
  参考文献：
  名称：

  Triazolo-tetrahydrofluorenones as selective estrogen receptor beta agonists

  摘要：

  Several tetrahydrofluorenones with a triazole fused across C7-C8 showed high levels of ER beta-selectivity and were found to be potent ER beta-agonists. As a class they demonstrate improved oral bioavailability in the rat over a parent class of 7-hydroxy-tetrahydrolluorenones. The most selective agonist displayed 5.7 nM affinity and 333-fold selectivity for ER beta. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.103

文献信息

• ESTROGEN RECEPTOR MODULATORS
  申请人：Merck & Co., Inc.

  公开号：EP1339683A2

  公开（公告）日：2003-09-03
• EP1339683A4
  申请人：——

  公开号：EP1339683A4

  公开（公告）日：2005-07-27
• [EN] ESTROGEN RECEPTOR MODULATORS<br/>[FR] MODULATEURS DE RECEPTEURS D'OESTROGENES
  申请人：MERCK & CO INC

  公开号：WO2002041835A2

  公开（公告）日：2002-05-30

  The present invention relates to compounds and derivatives thereof, their synthesis, and their use as estrogen receptor modulators. The compounds of the instant invention are ligands for estrogen receptors and as such may be useful for treatment or prevention of a variety of conditions related to estrogen functioning including: bone loss, bone fractures, osteoporosis, cartilage degeneration, endometriosis, uterine fibroid disease, hot flashes, increased levels of LDL cholesterol, cardiovascular disease, impairment of cognitive functioning, cerebral degenerative disorders, restinosis, gynacomastia, vascular smooth muscle cell proliferation, obesity, incontinence, and cancer, in particular of the breast, uterus and prostate.
• Triazolo-tetrahydrofluorenones as selective estrogen receptor beta agonists
  作者：Dann L. Parker、Dongfang Meng、Ronald W. Ratcliffe、Robert R. Wilkening、Donald M. Sperbeck、Mark L. Greenlee、Lawrence F. Colwell、Sherrie Lambert、Elizabeth T. Birzin、Katalin Frisch、Susan P. Rohrer、Stefan Nilsson、Ann-Gerd Thorsell、Milton L. Hammond

  DOI：10.1016/j.bmcl.2006.05.103

  日期：2006.9

  Several tetrahydrofluorenones with a triazole fused across C7-C8 showed high levels of ER beta-selectivity and were found to be potent ER beta-agonists. As a class they demonstrate improved oral bioavailability in the rat over a parent class of 7-hydroxy-tetrahydrolluorenones. The most selective agonist displayed 5.7 nM affinity and 333-fold selectivity for ER beta. (c) 2006 Elsevier Ltd. All rights reserved.