1-t-butyl-3-methylpyrazole | 191089-20-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-t-butyl-3-methylpyrazole
• 英文别名: 1-Tert-butyl-3-methyl-1H-pyrazole；1-tert-butyl-3-methylpyrazole
• CAS: 191089-20-0
• 化学式: C₈H₁₄N₂
• 分子量: 138.213
• InChiKey: MQSBVYINPUYVMT-UHFFFAOYSA-N

物化性质

• 沸点：
  188.1±9.0 °C(Predicted)
• 密度：
  0.92±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  以 苯 为溶剂， 反应 1.5h， 生成 丙酮 、 1-t-butyl-3-methylpyrazole 、 (3-tert-Butoxy-1,1-dimethyl-propyl)-tert-butyl-diazene 、 4-methyl-4-(tert-butylazo)pentanoic acid
  参考文献：
  名称：

  Thermolysis and Photolysis of a γ-Azoperester. Cyclization of γ-Azo and γ-Perester Radicals

  摘要：

  Thermolysis of azoperester 5 affords gamma-azo radical 14, which cyclizes to hydrazyl radical 15 at a rate of 1.3 x 10(9) M-1 s(-1) at 110 degrees C. Our experimental results are consistent with loss of a methyl radical from 15 to afford 2-pyrazoline 9, which is oxidized in situ by the starting 5 to pyrazole 6. This unusual and endothermic beta-scission can be rationalized if the odd electron in 15 is better aligned with the CH3-C bond than with the weaker t-Bu-N bond. The fact that 5-endo cyclization of 14 is 5 x 10(7) faster than that of the analogous olefinic radical 30 led us to carry out ab initio calculations on simplified structures. Delta H-double dagger for methyl radical addition to diimide is only 0.84 kcal/mol lower than for addition to ethylene and the exothermicity is only 3.5 kcal/mol greater. However, the smaller C-N=N than C-C=C bond angle leads to a Delta H-double dagger 13.3 kcal/mol lower for 5-endo cyclization of 4,5-diazapenten-1-yl than for the analogous 4-pentenyl radical. Photolysis of 5 selectively cleaves the azo group, producing gamma-perester radical 20. This species undergoes intramolecular attack on the peroxide linkage to form lactone 23 at a rate of 1.5 x 10(4) s(-1) at 22 degrees C. The cyclization rate of 20 is slow enough that 5 could be used as a photochemical bifunctional initiator, but cyclization of 14 to the azo group is so rapid that this radical would only rarely attack a monomer.

  DOI：

  10.1021/ja970143u

文献信息

• [EN] BIARYL COMPOUNDS USEFUL FOR THE TREATMENT OF HUMAN DISEASES IN ONCOLOGY, NEUROLOGY AND IMMUNOLOGY<br/>[FR] COMPOSÉS BIARYLIQUES UTILES POUR LE TRAITEMENT DE MALADIES HUMAINES EN ONCOLOGIE, NEUROLOGIE ET IMMUNOLOGIE
  申请人：BIOGEN IDEC INC

  公开号：WO2015089337A1

  公开（公告）日：2015-06-18

  The present invention provides compounds and compositions thereof which are useful as inhibitors of Bruton's tyrosine kinase and which exhibit desirable characteristics for the same.

  本发明提供了作为布鲁顿酪氨酸激酶抑制剂并具有相同理想特性的化合物及其组合物。
• [EN] NEW COMPOUNDS AND METHODS<br/>[FR] NOUVEAUX COMPOSÉS ET PROCÉDÉS
  申请人：BENEVOLENTAI BIO LTD

  公开号：WO2020260871A1

  公开（公告）日：2020-12-30

  The present invention relates to compounds of Formula (I) or a pharmaceutically acceptable salt, solvate, hydrate, tautomer, optical isomer, N-oxide, and/or prodrug thereof. The present invention also relates to pharmaceutical compositions comprising the compounds of the invention, and to their use in the treatment or prevention of medical conditions in which inhibition of c-ABL is beneficial. (I)

  本发明涉及式(I)的化合物或其药用可接受的盐、溶剂化合物、水合物、互变异构体、光学异构体、N-氧化物和/或前药。本发明还涉及包括本发明化合物的药物组合物，以及它们在治疗或预防抑制c-ABL有益的医疗状况中的使用。
• Biaryl sulfonamides and methods for using same
  申请人：Levin Ian Jeremy

  公开号：US20050143422A1

  公开（公告）日：2005-06-30

  The present invention relates to biaryl sulfonamides and their use as, for example, metalloproteinase inhibitors.

  本发明涉及联苯磺酰胺及其用途，例如作为金属蛋白酶抑制剂。
• [EN] CATIONIC PARA-PHENYLENEDIAMINES, COMPOSITION COMPRISING AT LEAST SUCH COMPOUNDS, IMPLEMENTATION PROCESS THEREFOR AND USE THEREOF<br/>[FR] PARAPHÉNYLÈNEDIAMINES CATIONIQUES, COMPOSITION COMPRENANT AU MOINS DE TELS COMPOSÉS, PROCÉDÉ DE MISE EN OEUVRE ET UTILISATION
  申请人：OREAL

  公开号：WO2013087934A1

  公开（公告）日：2013-06-20

  The present invention relates to particular cationic paraphenylenediamine compounds of formula (I) below and also to the use thereof for dyeing keratin fibres, in particular human keratin fibres such as the hair. The invention also relates to a dye composition comprising, in a suitable dyeing medium, one or more cationic para-phenylenediamines as defined previously. Finally, the invention relates to a dyeing device using the said composition.

  本发明涉及以下式（I）的特定阳离子对苯二胺化合物，以及其用于染色角蛋白纤维，特别是人类角蛋白纤维如头发的用途。该发明还涉及一种染料组合物，其中在适当的染料介质中包含一个或多个如前所定义的阳离子对苯二胺。最后，该发明涉及使用所述组合物的染色装置。
• Hydronopol derivatives as agonists on human ORL1 receptors
  申请人：Mentzel Matthias

  公开号：US20050131004A1

  公开（公告）日：2005-06-16

  The invention relates to a group of hydronopol derivatives which are agonists on human ORL1 (nociceptin) receptors. The invention also relates to the preparation of these compounds, to pharmaceutical compositions containing a pharmacologically active amount of at least one of these novel hydronopol derivatives as an active ingredient, as well as to the use of these pharmaceutical compositions for the treatment of disorders in which ORL1 receptors are involved. The invention relates to compounds of the general formula (1) wherein the symbols have the meanings as given in the description.

  本发明涉及一组氢诺普尔衍生物，它们是人ORL1（痛敏素）受体的激动剂。本发明还涉及这些化合物的制备方法，以及含有至少一种这些新型氢诺普尔衍生物作为活性成分的药理活性量的药物组合物，以及这些药物组合物用于治疗涉及ORL1受体的疾病的使用。本发明涉及通式（1）的化合物，其中符号的含义如说明书中所述。