1-丁基-1H-1,2,4-三唑 | 6086-22-2

• 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-丁基-1H-1,2,4-三唑
• 英文名称: 1-butyl-1H-[1,2,4]triazole
• 英文别名: 1-butyl-1,2,4-triazole；1-Butyl-1H-1,2,4-triazole
• CAS: 6086-22-2
• 化学式: C₆H₁₁N₃
• 分子量: 125.173
• InChiKey: NSGZEKTXHYHICN-UHFFFAOYSA-N

物化性质

• 沸点：
  222.65°C (rough estimate)
• 密度：
  1.0690 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  1-丁基-1H-1,2,4-三唑 在 正丁基锂 、 重水 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以95%的产率得到1-butyl-5-D-1H-1,2,4-triazole
  参考文献：
  名称：

  Selective Reactivity of sp³ and sp² Carbanions of 1-Substituted 1,2,4-Triazoles. A Comparative Approach

  摘要：

  The regioselectivity of lithiation reactions of 1-n-alkyl-, 1-allyl-, and 1-propargyl-1H-1,2,4-triazoles was studied in terms of the products formed by sequential treatment with BuLi and a range of electrophiles.

  DOI：

  10.1021/jo9800659
• 作为产物：
  描述：

  1-butyl-4-amino-1,2,4-triazole bromide 在 盐酸 、 sodium nitrite 作用下， 以92%的产率得到1-丁基-1H-1,2,4-三唑
  参考文献：
  名称：

  Synthesis of 1-alkyl-1,2,4-triazoles: a new one-pot regiospecific procedure

  摘要：

  DOI：

  10.1021/jo00264a048

文献信息

• FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS
  申请人：Corkey Britton Kenneth

  公开号：US20120289493A1

  公开（公告）日：2012-11-15

  The present disclosure relates to compounds that are sodium channel inhibitors and to their use in the treatment of various disease states, including cardiovascular diseases and diabetes. In particular embodiments, the structure of the compounds is given by Formula I: wherein Q, R 1 , X 1 , X 2 , Y and R 2 are as described herein, to methods for the preparation and use of the compounds and to pharmaceutical compositions containing the same.

  本公开涉及一类为钠通道抑制剂的化合物，以及它们在治疗各种疾病状态中的应用，包括心血管疾病和糖尿病。在特定实施例中，该化合物的结构由式I给出： 其中Q、R1、X1、X2、Y和R2如本文所述，以及制备和使用该化合物的方法，以及含有该化合物的药物组合物。
• C7- substituted camptothecin analogs
  申请人：Narkunan Kesavaram

  公开号：US20090099224A1

  公开（公告）日：2009-04-16

  The novel C7-modified camptothecin analogs, and pharmaceutically-acceptable salts thereof, of the present invention: (i) possess potent antitumor activity (i.e., in nanomolar or subnanomolar concentrations) for inhibiting the growth of human and animal tumor cells in vitro; (ii) are potent inhibition of Topoisomerase I; (iii) lack of susceptibility to MDR/MRP drug resistance; (iv) require no metabolic drug activation: (v) lack glucuronidation of the A-ring or B-ring; (vi) reduce drug-binding affinity to plasma proteins; (vii) maintain lactone stability; (viii) maintain drug potency; and (ix) possess a low molecular weight (e.g., MW<600).

  本发明的C7修饰的紫杉醇类似物及其药用盐具有以下特点：(i) 在体外对人类和动物肿瘤细胞的生长具有强大的抗肿瘤活性（即在纳摩尔或亚纳摩尔浓度下）；(ii) 对拓扑异构酶I有强大的抑制作用；(iii) 不易受到MDR/MRP药物耐药性的影响；(iv) 无需代谢激活；(v) 不发生A环或B环的葡萄糖醛酸化；(vi) 减少药物与血浆蛋白的结合亲和力；(vii) 保持内酯稳定性；(viii) 保持药效；以及(ix) 具有较低的分子量（例如，分子量<600）。
• Polyethylene glycol functionalized dicationic ionic liquids with alkyl or polyfluoroalkyl substituents as high temperature lubricants
  作者：Chuan-Ming Jin、Chengfeng Ye、Benjamin S. Phillips、Jeffery S. Zabinski、Xuqing Liu、Weimin Liu、Jean'ne M. Shreeve

  DOI：10.1039/b517888f

  日期：——

  A series of new polyethylene glycol functionalized dicationic ionic liquids with alkyl or polyfluoroalkyl substitutents (9–17 and 19–24) has been prepared. Important physical properties of these liquids, including glass transition (Tg) and decomposition temperatures (Td), solubility in common solvents, density (d) and viscosity (η), were measured. These ionic liquids show high thermal stability and good lubricity. In general, imidazolium based dicationic liquids have higher Td (>415 °C) than their triazolium analogues. The introduction of polyfluoroalkyl groups boosts antiwear properties but also leads to a decrease in Td. These ionic liquids also exhibit excellent tribological characteristics even at 300 °C, which suggests use as high temperature lubricants.

  一系列带有烷基或全氟烷基取代基（9-17和19-24）的新型聚乙二醇功能化双阳离子离子液体已经被制备出来。这些液体的关键物理性质，包括玻璃化转变温度（Tg）和分解温度（Td）、在常见溶剂中的溶解性、密度（d）和粘度（η），都已被测定。这些离子液体展现出高热稳定性和良好的润滑性能。总体而言，咪唑鎓基的双阳离子液体比其三唑鎓同类物质具有更高的Td（>415°C）。引入全氟烷基基团能提升抗磨损性能，但同时也导致Td的下降。即使在300°C的高温下，这些离子液体也表现出卓越的摩擦学特性，表明它们可作为高温润滑剂使用。
• AMINOTHIAZOLONES AS ESTROGEN RELATED RECEPTOR-ALPHA MODULATORS
  申请人：Bignan Gilles

  公开号：US20110200587A1

  公开（公告）日：2011-08-18

  The present invention relates to compounds of Formula (I), methods for preparing these compounds, compositions, intermediates and derivatives thereof and for treating a condition including but not limited to ankylosing spondylitis, artherosclerosis, arthritis (such as rheumatoid arthritis, infectious arthritis, childhood arthritis, psoriatic arthritis, reactive arthritis), bone-related diseases (including those related to bone formation), breast cancer (including those unresponsive to anti-estrogen therapy), cardiovascular disorders, cartilage-related disease (such as cartilage injury/loss, cartilage degeneration, and those related to cartilage formation), chondrodysplasia, chondrosarcoma, chronic back injury, chronic bronchitis, chronic inflammatory airway disease, chronic obstructive pulmonary disease, diabetes, disorders of energy homeostasis, gout, pseudogout, lipid disorders, metabolic syndrome, multiple myeloma, obesity, osteoarthritis, osteogenesis imperfecta, osteolytic bone metastasis, osteomalacia, osteoporosis, Paget's disease, periodontal disease, polymyalgia rheumatica, Reiter's syndrome, repetitive stress injury, hyperglycemia, elevated blood glucose level, and insulin resistance.

  本发明涉及式(I)的化合物，制备这些化合物的方法，组合物，中间体及其衍生物，并用于治疗包括但不限于强直性脊柱炎、动脉粥样硬化、关节炎（如类风湿关节炎、感染性关节炎、儿童关节炎、银屑病性关节炎、反应性关节炎）、与骨相关的疾病（包括与骨形成有关的疾病）、乳腺癌（包括对抗雌激素治疗无效的癌症）、心血管疾病、软骨相关疾病（如软骨损伤/丧失、软骨退化以及与软骨形成有关的疾病）、软骨发育不全、软骨肉瘤、慢性背部损伤、慢性支气管炎、慢性炎症性气道疾病、慢性阻塞性肺病、糖尿病、能量稳态紊乱、痛风、假性痛风、脂质紊乱、代谢综合征、多发性骨髓瘤、肥胖、骨关节炎、遗传性骨发育不全、骨溶解性骨转移、软骨软化症、骨质疏松症、帕金森病、牙周病、多肌痛风、Reiter综合征、重复性应激损伤、高血糖、血糖水平升高和胰岛素抵抗等疾病的方法。
• Copper(I) Complexes Based on Five-Membered P^∧N Heterocycles: Structural Diversity Linked to Exciting Luminescence Properties
  作者：Daniel M. Zink、Thomas Baumann、Jana Friedrichs、Martin Nieger、Stefan Bräse

  DOI：10.1021/ic4019162

  日期：2013.12.2

  Bridging P∧N ligands bearing five-membered heterocyclic moieties such as tetrazoles, 1,2,4-triazoles, oxadiazoles, thiadiazoles, and oxazoles have been investigated regarding their complexation behavior with copper(I) iodide as metal salts. Different complex structures were found, depending either on the ligand itself or on the ligand-to-metal ratios used in the complexation reaction. Two different

  桥接P∧已经研究了具有五元杂环部分的N配体，例如四唑，1,2,4-三唑，恶二唑，噻二唑和恶唑与碘化铜（I）作为金属盐的络合行为。发现了不同的络合物结构，这取决于配体本身或络合反应中使用的配体与金属的比率。通过X射线单晶分析揭示了两种不同的发光双核复合结构和一种四核复合结构，并对其光物理性质进行了进一步研究。对于双核配合物，这些配合物的发射最大值在可见光谱的蓝色至黄色区域中，而对于四核配合物，则在黄色至橙色区域中。使用密度泛函理论（DFT）的进一步研究表明，最高占据的分子轨道（HOMO）主要位于金属卤化物核上，而最低的未占据的分子轨道（LUMO）主要位于配合物的配体领域。在不同的环境（如纯粉末，纯膜，PMMA基质或二氯甲烷溶液）中进一步检查了发射特性，揭示了这些配合物在有机发光二极管中的应用潜力很大。尤其是具有1,2,4-三唑部分的配合物，在可见光谱的蓝色区域具有最大发射峰，量子产率高达95