1-(3-氯苯基)-3-(2-甲基-2-丙基)-1H-吡唑-5-胺 | 895042-70-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(3-氯苯基)-3-(2-甲基-2-丙基)-1H-吡唑-5-胺
• 中文别名: 5-叔丁基-2-(3-氯-苯基)-2H-吡唑-3-胺
• 英文名称: N-[5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]amine
• 英文别名: 1-(3-chlorophenyl) 3-t-butyl-5-aminopyrazole；3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-amine；5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-amine
• CAS: 895042-70-3
• 化学式: C₁₃H₁₆ClN₃
• mdl: MFCD04115099
• 分子量: 249.743
• InChiKey: IWCLOZVCLBLBQX-UHFFFAOYSA-N

物化性质

• 沸点：
  390.4±37.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.307
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  1-(3-氯苯基)-3-(2-甲基-2-丙基)-1H-吡唑-5-胺 在 copper(l) iodide 、 lithium aluminium tetrahydride 、 亚硝酸特丁酯 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 1.0h， 生成 (3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methanamine
  参考文献：
  名称：

  Pyrazole C-region analogues of 2-(3-fluoro-4-methylsulfonylaminophenyl)propanamides as potent TRPV1 antagonists

  摘要：

  A series of 1-substituted 3-(t-butyl/trifluoromethyl)pyrazole C-region analogues of 2-(3-fluoro-4-methyl-sulfonamidophenyl) propanamides were investigated for hTRPV1 antagonism. The structure activity relationship indicated that the 3-chlorophenyl group at the 1-position of pyrazole was the optimized hydrophobic group for antagonistic potency and the activity was stereospecific to the S-configuration, providing exceptionally potent antagonists 13S and 16S with K-i(CAP) = 0.1 nM. Particularly significant, 13S exhibited antagonism selective for capsaicin and NADA and not for low pH or elevated temperature. Both compounds also proved to be very potent antagonists for rTRPV1, blocking in vivo the hypothermic action of capsaicin, consistent with their in vitro mechanism. The docking study of compounds 13S and 16S in our hTRPV1 homology model indicated that the binding modes differed somewhat, with that of 13S more closely resembling that of GRT12360. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.08.020
• 作为产物：
  描述：

  新戊酰基乙腈 、 3-氯苯肼盐酸盐 以 乙醇 、 水 为溶剂， 生成 1-(3-氯苯基)-3-(2-甲基-2-丙基)-1H-吡唑-5-胺
  参考文献：
  名称：

  发现1-（1H-吲唑-4-基）-3-（（1-苯基-1H-吡唑-5-基）甲基）尿素作为有效和热中性TRPV1拮抗剂。

  摘要：

  研究了一系列1-吲唑-3-（1-苯基吡唑-5-基）甲基脲作为h TRPV1拮抗剂。系统地研究了吲唑A区和3-三氟甲基/叔丁基吡唑C区的结构-活性关系，以优化对辣椒素活化的拮抗作用。其中，拮抗剂26，50和51显示具有高度有效的拮抗作用ķ我（CAP） = 0.4-0.5纳米。此外，在小鼠体内的研究表明，这些衍生物均拮抗辣椒素诱导的体温过低，与它们的体外相符活动，并且他们自己没有诱发热疗。在福尔马林模型中，51以剂量依赖性方式显示出抗伤害感受活性。

  DOI：

  10.1016/j.bmcl.2020.127548

文献信息

• [EN] POLYAROMATIC UREA DERIVATIVES AND THEIR USE IN THE TREATMENT OF MUSCLE DISEASES<br/>[FR] DÉRIVÉS D'URÉE POLYAROMATIQUES ET LEUR UTILISATION DANS LE TRAITEMENT DE MALADIES MUSCULAIRES
  申请人：ANAGENESIS BIOTECHNOLOGIES S A S

  公开号：WO2021013712A1

  公开（公告）日：2021-01-28

  The current invention provides urea derivatives, in particular compounds having the core structure heteroaryl-NH-CO-NH-aryl-O- heteroaryl, for use in treating, ameliorating, delaying, curing and/ or preventing a disease or condition associated with muscle cells and/or satellite cells, such as Duchenne muscular dystrophy, Becker muscular dystrophy, cachexia or sarcopenia.

  当前的发明提供尿素衍生物，特别是具有核心结构杂环基-NH-CO-NH-芳基-O-杂环基的化合物，用于治疗、改善、延缓、治愈和/或预防与肌肉细胞和/或卫星细胞相关的疾病或症状，如杜兴氏肌肉萎缩症、贝克氏肌肉萎缩症、虚弱或肌肉萎缩症。
• Structural development of 1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid derivatives as human peroxisome proliferator-activated receptor alpha (PPARα)-selective agonists
  作者：Hiroyuki Miyachi、Tomohiro Yuzuriha、Ryotaro Tabata、Syohei Fukuda、Kazuto Nunomura、Bangzhong Lin、Tadayuki Kobayashi、Kenji Ishimoto、Takefumi Doi、Keisuke Tachibana

  DOI：10.1016/j.bmcl.2019.06.062

  日期：2019.8

  We previously reported that 1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid derivative 6 is an agonist of human peroxisome proliferator-activated receptor alpha (hPPARα). Here, we prepared a series of 1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid derivatives in order to examine the structure-activity relationships (SAR). SAR studies clearly indicated that the steric bulkiness of the substituent on 1H-pyrazolo-[3

  我们以前报道过1 H-吡唑并-[3,4- b ]吡啶-4-羧酸衍生物6是人过氧化物酶体增殖物激活受体α（hPPARα）的激动剂。在这里，我们准备了一系列1 H-吡唑并-[3,4- b ]吡啶-4-羧酸衍生物，以检查结构-活性关系（SAR）。SAR研究清楚表明，1 H-吡唑并-[3,4- b吡啶环，疏水性末端尾部的位置以及疏水性末端尾部与酸性头部之间的距离对于hPPARα激动活性至关重要。这些SAR结果与贝特类hPPARα激动剂报道的结果有些不同。在降低由高果糖喂养的大鼠模型中升高的血浆甘油三酸酯水平方面，代表性化合物（10f）与非诺贝特一样有效。
• Pyridinone Pyrazole Urea and Pyrimidinone Pyrazole Urea Derivatives
  申请人：Devadas Balekudru

  公开号：US20090270350A1

  公开（公告）日：2009-10-29

  This invention is directed generally to substituted pyridinone and pyrimidinone compounds that generally inhibit p38 kinase, TNF, and/or cyclooxygeπase activity. Such substituted pyridinone and pyrimidinone compounds include compounds generally corresponding in structure to the following formula: wherein Z, n, R 1 , R 2a , R 2b , R 2c , R 2d , R 2e , R 3a , R 3b , R 3c , R 3d , R 4 , R 5 , R 6 , R 7a , R 7b , R 7c , R 7d and R 7e are as defined in this specification. This invention also is directed to compositions of such substituted pyridinones and pyrimidinones (particularly pharmaceutical compositions), and methods for treating disorders (typically pathological disorders) associated with p38 kinase activity, TNF activity, and/or cyclooxygenase-2 activity.

  本发明通常涉及取代的吡啶酮和嘧啶酮化合物，它们通常抑制p38激酶、TNF和/或环氧合酶活性。这些取代的吡啶酮和嘧啶酮化合物包括通常对应于以下结构公式的化合物：其中Z、n、R1、R2a、R2b、R2c、R2d、R2e、R3a、R3b、R3c、R3d、R4、R5、R6、R7a、R7b、R7c、R7d和R7e如本说明书所定义。本发明还涉及这些取代的吡啶酮和嘧啶酮（特别是药物组成物）的组成物，以及用于治疗与p38激酶活性、TNF活性和/或环氧合酶-2活性相关的疾病（通常是病理性疾病）的方法。
• RAF KINASE MODULATOR COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Abraham Sunny

  公开号：US20110118245A1

  公开（公告）日：2011-05-19

  Compounds according to formula (I), compositions and methods are provided for modulating the activity of RAF kinases, including BRAF kinase and for the treatment, prevention, or amelioration of one or more symptoms of disease or disorder mediated by RAF kinases. Formula (I): or a pharmaceutically acceptable salt, solvate, clathrate of hydrate thereof, wherein X is O or S(O) t ; R a is O or S.

  提供了按照公式(I)的化合物、组合物和方法，用于调节RAF激酶的活性，包括BRAF激酶，并用于治疗、预防或缓解由RAF激酶介导的一种或多种疾病或障碍的症状。公式(I)：或其药学上可接受的盐、溶剂化合物、包合物或水合物，其中X为O或S(O)t；R为O或S。
• RAF kinase modulator compounds and methods of use thereof
  申请人：AMBIT BIOSCIENCES CORPORATION

  公开号：US09320739B2

  公开（公告）日：2016-04-26

  Compositions of 1-(3-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)-3-(5-(1,1,1, -trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea are provided for modulating the activity of RAF kinases, including BRAF kinase and for the treatment, prevention, or amelioration of one or more symptoms of disease or disorder mediated by RAF kinases.

  提供了1-(3-((6,7-二甲氧基喹唑啉-4-基)氧基)苯基)-3-(5-(1,1,1,-三氟-2-甲基丙烷-2-基)异恶唑-3-基)脲的组合物，用于调节RAF激酶的活性，包括BRAF激酶，并用于治疗、预防或缓解由RAF激酶介导的一种或多种疾病或紊乱的症状。