N-叔-丁基-5-甲基-2H-吡唑-3-胺 | 116545-19-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 亚胺内酰胺
• 中文名称: N-叔-丁基-5-甲基-2H-吡唑-3-胺
• 英文名称: 3-tert-Butylamino-5-methylpyrazole
• 英文别名: 3-NH(t-butyl)-5-methylpyrazole；N-(tert-Butyl)-3-methyl-1H-pyrazol-5-amine；N-tert-butyl-5-methyl-1H-pyrazol-3-amine
• CAS: 116545-19-8
• 化学式: C₈H₁₅N₃
• 分子量: 153.227
• InChiKey: PRVUVAFPHHQFNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  40.7
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-叔-丁基-5-甲基-2H-吡唑-3-胺 、 cobalt(II) chloride 以 乙醇 为溶剂， 反应 72.0h， 以96%的产率得到(3-NH(t-butyl)-5-methylpyrazole)₃CoCl₂
  参考文献：
  名称：

  “Scorpionate-like” complexes that are held together by hydrogen bonds: Crystallographic and spectroscopic studies of (3-NH(t-butyl)-5-methyl-pyrazole) MX2 (M = Zn, Ni, Co, Mn; n= 3, 4; X = Cl, Br)

  摘要：

  The hydrogen bonding ligand, 3-NH(t-butyl)-5-methyl-pyrazole, forms "scorpionate-like" first row transition metal complexes that are held together by hydrogen bonds rather than covalent bonds. The formulae of these complexes are (LH)(n)MX2, where n = 3, 4; X = Cl, Br; and LH = 3-NH(t-butyl)-5-methyl-pyrazole. The amino-substituted pyrazole can hydrogen bond via both the amino group and the pyrazole NH to form intramolecular NH to halide hydrogen bonds. These complexes have been well characterized and show a 3:1 ratio of ligand to metal for zinc and cobalt (1 and 2), and a 4:1 ratio of ligand to metal for manganese and nickel (3 and 4). The hydrogen bonding interactions appear to be stronger for the 3:1 complexes. The crystallographic and spectroscopic studies (EPR and NMR) have shown that these hydrogen-bonding interactions are strong enough to perturb metal halogen bond distances and, with non-hydrogen bonding solvents, the hydrogen bonds appear to hold these complexes together in solution. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2015.10.003
• 作为产物：
  描述：

  N-叔丁基-5-甲异唑高氯酸盐 在 肼 作用下， 以 乙醇 为溶剂， 反应 0.25h， 以65%的产率得到N-叔-丁基-5-甲基-2H-吡唑-3-胺
  参考文献：
  名称：

  The Reactions of 3-Unsubstituted Isoxazolium Salts with 1,2-Dinucleophiles. Synthesis of 4-Functionalized 3-Aminoisoxazoles and 3-Aminopyrazoles

  摘要：

  未取代的3-异氧杂盐与1,2-双亲核试剂（羟胺、肼、消旋肼、苯肼、4-硝基苯肼、半脲）在沸腾的乙醇中反应，能够高产率地生成4-功能化的3-烷基氨基异氧杂烯和3-烷基氨基吡唑。这一方法相当通用，因此为合成具有潜在生物活性的3-氨基杂环化合物提供了一种新方法。对这些转化的机制路径也进行了提出。

  DOI：

  10.1055/s-1988-27512

文献信息

• [EN] PYRAZOLOPYRIDINE COMPOUNDS AS PDE10A INHIBITORS<br/>[FR] COMPOSÉS PYRAZOLOPYRIDINE EN TANT QU'INHIBITEURS DE PDE10A
  申请人：EVOTEC UK LTD

  公开号：WO2012019954A1

  公开（公告）日：2012-02-16

  The invention relates to compounds of Formula (I), wherein R1 to R4 and X, m, n have the meaning as cited in the description and the claims. Said compounds are useful as PDE10A inhibitors. The invention also relates to pharmaceutical compositions, the use of said compounds as medicament for the treatment of diseases associated with the PDE10A enzyme.

  本发明涉及式(I)化合物，其中R1至R4和X，m，n具有说明书中引用的含义和权利要求。所述化合物可用作PDE10A抑制剂。本发明还涉及药物组合物，以及将所述化合物用作治疗与PDE10A酶相关疾病的药物的应用。
• AMINONAPTHOQUINONE COMPOUNDS AND PHARMACEUTICAL COMPOSITION FOR BLOCKING UBIQUITINATION-PROTEASOME SYSTEM IN DISEASES
  申请人：Bridgent Biotechnology Inc.

  公开号：US20200148643A1

  公开（公告）日：2020-05-14

  The invention relates to new compounds with low cytotoxicity for blocking the ubiquitination-proteasome system in diseases. Accordingly, these compounds can be used in treatment of disorders including, but not limited to, cancers, neurodegenerative diseases, inflammatory disorders, autoimmune disorders and metabolic disorders.

  该发明涉及一种在疾病中阻断泛素化-蛋白酶体系统的低细胞毒性新化合物。因此，这些化合物可用于治疗包括但不限于癌症、神经退行性疾病、炎症性疾病、自身免疫性疾病和代谢性疾病在内的疾病。
• [EN] PROTEOSTASIS REGULATORS FOR TREATING CYSTIC FIBROSIS AND OTHER PROTEIN MISFOLDING DISEASES<br/>[FR] RÉGULATEURS DE PROTÉOSTASIE POUR LE TRAITEMENT DE LA MUCOVISCIDOSE ET AUTRES MALADIES DE MAUVAIS REPLIEMENT DES PROTÉINES
  申请人：PROTEOSTASIS THERAPEUTICS INC

  公开号：WO2012154880A1

  公开（公告）日：2012-11-15

  The present invention is directed to compounds of Formulae (Ia-Ib), (Ila-IId), (Illa- Illb), (IV), (V), (VI), (Vlla-VIIc), (VIII), (IXa-IXb), (Xa-Xb), (XIa-XIb) and (Xlla-XIIb), pharmaceutical compositions thereof and methods of use thereof in the treatment of conditions associated with a dysfunction in proteostasis.

  本发明涉及式(Ia-Ib)、(IIa-IId)、(IIIa-IIIb)、(IV)、(V)、(VI)、(VIla-VIIc)、(VIII)、(IXa-IXb)、(Xa-Xb)、(XIa-XIb)和(XIIa-XIIb)的化合物，以及这些化合物的药物组合物和在治疗与蛋白质稳态失调相关的疾病中的使用方法。
• Aminonapthoquinone compounds and pharmaceutical composition for blocking ubiquitination-proteasome system in diseases
  申请人：TAIPEI MEDICAL UNIVERSITY

  公开号：US10577328B2

  公开（公告）日：2020-03-03

  The invention relates to a compound of formula (I) with low cytotoxicity for blocking the ubiquitination-proteasome system in diseases. Accordingly, these compounds can be used in treatment of disorders including, but not limited to, multiple myeloma, cancers, neurodegenerative diseases, inflammatory disorders, autoimmune disorders and metabolic disorders.

  本发明涉及一种式 (I) 的化合物 具有低细胞毒性，可用于阻断疾病中的泛素化-蛋白酶体系统。因此，这些化合物可用于治疗各种疾病，包括但不限于多发性骨髓瘤、癌症、神经退行性疾病、炎症性疾病、自身免疫性疾病和代谢性疾病。