3-叔丁基-5-甲基-1-苯基吡唑 | 828283-34-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-叔丁基-5-甲基-1-苯基吡唑
• 英文名称: 3-(tert-butyl)-5-methyl-1-phenyl-1H-pyrazole
• 英文别名: 3-tert-butyl-5-methyl-1-phenyl-1H-pyrazole；N-phenyl-3-tert-butyl-5-methylpyrazole；N-phenyl-3-t-butyl-5-methylpyrazole；3-tert-butyl-5-methyl-1-phenyl-1H-pyrazole；3-tert-Butyl-5-methyl-1-phenyl-1H-pyrazol；3-tert-butyl-5-methyl-1-phenylpyrazole
• CAS: 828283-34-7
• 化学式: C₁₄H₁₈N₂
• 分子量: 214.31
• InChiKey: WUMXEAYUVOFMGQ-UHFFFAOYSA-N

物化性质

• 沸点：
  304.6±11.0 °C(Predicted)
• 密度：
  0.98±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  3-叔丁基-5-甲基-1-苯基吡唑 在 正丁基锂 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 生成 [1-[2-(3-tert-Butyl-5-methyl-pyrazol-1-yl)-phenyl]-meth-(E)-ylidene]-phenyl-amine
  参考文献：
  名称：

  New pyrazole-tethered Schiffs bases as ligands for the Suzuki reaction

  摘要：

  Pyrazole-tethered Schiffs base ligands 2 promote Suzuki coupling of aryl bromides and chlorides with phenylboronic acid efficiently under mild conditions. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.11.051
• 作为产物：
  描述：

  5,5-二甲己烷2,4-二酮 在 吡啶 、 copper (I) acetate 、 一水合肼 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 生成 3-叔丁基-5-甲基-1-苯基吡唑
  参考文献：
  名称：

  吡唑系留异二位配体及其过渡金属配合物：合成、结构和反应性

  摘要：

  已经合成了各种基于吡唑的 P,N (2a-c) 和 N,N (3a-b) 配体。使用代表性配体，NiII、CoII、CuII 和 CuI 配合物已被制备，并通过晶体学进行结构表征。在 CoII 和 CuII 盐的络合过程中，P,N 配体的磷烷部分被氧化成氧化磷。对于 N，N 供体配体，获得了二聚氯桥连 NiIII 复合物。NiIII络合物4是乙烯低聚反应的活性催化剂。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)

  DOI：

  10.1002/ejic.200400818

文献信息

• [EN] ARYL-QUINOLYL COMPOUNDS AND THEIR USE<br/>[FR] COMPOSÉS ARYL-QUINOLÉYLE ET LEUR UTILISATION
  申请人：CANCER REC TECH LTD

  公开号：WO2009130487A1

  公开（公告）日：2009-10-29

  The present invention pertains generally to the field of therapeutic compounds for treating proliferative disorders, cancer, etc., and more specifically to certain aryl-quinolyl compounds, as described herein, which, inter alia, inhibit RAF (e.g., B-RAF) activity. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit RAF (e.g., BRAF) activity, to inhibit receptor tyrosine kinase (RTK) activity, to inhibit cell proliferation, and in the treatment of diseases and disorders that are ameliorated by the inhibition of RAF, RTK, etc., proliferative disorders such as cancer (e.g., colorectal cancer, melanoma), etc.

  本发明一般涉及治疗增殖性疾病、癌症等的治疗化合物领域，更具体地涉及本文所述的某些芳基喹啉化合物，该化合物在诸多方面抑制了RAF（例如B-RAF）活性。本发明还涉及包含这种化合物的药物组合物，以及利用这种化合物和组合物在体外和体内抑制RAF（例如BRAF）活性，抑制受体酪氨酸激酶（RTK）活性，抑制细胞增殖，并用于治疗通过抑制RAF、RTK等而得到改善的疾病和疾病，如癌症（例如结直肠癌、黑色素瘤）等。
• Pyrazole-tethered arylphosphine ligands for Suzuki reactions of aryl chlorides: how important is chelation?
  作者：Anuradha Mukherjee、Amitabha Sarkar

  DOI：10.1016/j.tetlet.2004.11.016

  日期：2004.12

  Pyrazole-derived bidentate ligands (P,N-donor) with bulky substituents at the 3-position of the pyrazole, 1b–d, were used with Pd2(dba)3 to carry out efficient Suzuki coupling reactions with both aryl bromides and chlorides. Enhanced catalytic activity on account of steric crowding in the metal complex suggested participation of a chelated structure in the intermediate catalytic steps.

  吡唑衍生的二齿配体（P，N-给体）在吡唑的3位上具有大的取代基1b - d与Pd 2（dba）3一起用于芳基溴化物和氯化物的有效Suzuki偶联反应。由于金属络合物中的空间拥挤而增强的催化活性表明螯合结构参与了中间催化步骤。
• C_sp³–C_sp³ Bond Cleavage in the Palladium-Catalyzed Aminohydroxylation of Allylic Hydrazones Using Atmospheric Oxygen as the Sole Oxidant
  作者：Yu-Chen Chen、Ming-Kui Zhu、Teck-Peng Loh

  DOI：10.1021/acs.orglett.5b01127

  日期：2015.6.5

  A C–C bond cleavage was observed in the palladium-catalyzed aminohydroxylation of allylic hydrazones, using atmospheric oxygen as the sole oxidant. This reaction could also proceed in a one-pot manner, starting from keto-alkene compounds and phenylhydrazine.

  使用大气中的氧气作为唯一氧化剂，在钯催化的烯丙基的氨基羟化反应中观察到AC–C键断裂。该反应也可以一锅法进行，从酮-烯烃化合物和苯肼开始。
• SUBSTITUTED N-HETEROCYCLYL- AND N-HETEROARYL-TETRAHYDROPYRIMIDINONES AND THE SALTS THEREOF, AND THE USE OF SAME AS HERBICIDAL ACTIVE SUBSTANCES
  申请人：Bayer Aktiengesellschaft

  公开号：US20200390100A1

  公开（公告）日：2020-12-17

  The present invention relates to substituted N-heterocyclyl- and N-heteroaryltetrahydropyrimidinones of the general formula (I) or salts thereof, where the radicals in the general formula (I) correspond to the definitions given in the description, and to the use thereof as herbicides, in particular for controlling broad-leaved weeds and/or weed grasses in crops of useful plants and/or as plant growth regulators for influencing the growth of crops of useful plants.

  本发明涉及通式（I）或其盐的取代N-杂环烷基和N-杂芳基四氢嘧啶酮，其中通式（I）中的基团对应于描述中给出的定义，并将其用作除草剂，特别是用于控制作物中的阔叶杂草和/或杂草草，并/或作为植物生长调节剂，以影响作物的生长。
• PYRIDO[2,3-B]PYRAZIN-8-SUBSTITUTED COMPOUNDS AND THEIR USE
  申请人：INSTITUTE OF CANCER RESEARCH: ROYAL CANCER HOSPITAL (THE)

  公开号：US20150182526A1

  公开（公告）日：2015-07-02

  The present invention pertains generally to the field of therapeutic compounds for treating proliferative disorders, cancer, etc., and more specifically to certain pyrido[2,3-b]pyrazin-8-substituted compounds, as described herein, which, inter alia, inhibit RAF (e.g., B-RAF) activity. The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit RAF (e.g., BRAF) activity, to inhibit receptor tyrosine kinase (RTK) activity, to inhibit cell proliferation, and in the treatment of diseases and disorders that are ameliorated by the inhibition of RAF, RTK, etc., proliferative disorders such as cancer (e.g., colorectal cancer, melanoma), etc.

  本发明涉及治疗增生性疾病、癌症等的治疗化合物领域，更具体地涉及某些在此处描述的吡啶并[2,3-b]吡嗪-8-取代化合物，它们在其他方面抑制RAF（例如B-RAF）活性。本发明还涉及包含这些化合物的药物组合物，以及在体外和体内使用这些化合物和组合物来抑制RAF（例如BRAF）活性，抑制受体酪氨酸激酶（RTK）活性，抑制细胞增殖，并治疗由于抑制RAF，RTK等而改善的疾病和疾患，如癌症（例如结直肠癌，黑色素瘤）等。