1-异丙基四唑e | 100114-32-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-异丙基四唑e
• 中文别名: 1H-四唑,1-(1-甲基乙基)-(9CI)
• 英文名称: 1-(1-methylethyl)-1H-tetrazole
• 英文别名: 1-isopropyl-1H-tetrazole；1-isopropyltetrazole；1-isopropyl-1H-tetrazole；1-Isopropyl-tetrazol；1H-Tetrazole,1-(1-methylethyl)-(9CI)；1-propan-2-yltetrazole
• CAS: 100114-32-7
• 化学式: C₄H₈N₄
• mdl: MFCD18810543
• 分子量: 112.134
• InChiKey: GTWDTTSNSJEVDI-UHFFFAOYSA-N

物化性质

• 沸点：
  188.3±23.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  43.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 储存条件：
  存储条件：2-8℃，密封保存。

反应信息

• 作为反应物：
  描述：

  nickel tetrafluoroborate 、 1-异丙基四唑e 以 乙醇 、 水 为溶剂， 生成 [Ni(1-isopropyl-1H-tetrazole)6](BF4)2
  参考文献：
  名称：

  Spectroscopic, structural and magnetic investigations of iron(II) complexes based on 1-isopropyl- and 1-isobutyl-substituted tetrazole ligands

  摘要：

  Two partly new [Fe(intz)(6)](BF4)(2) complexes with n = 3 and 4 (i3tz = 1-isopropyl-1H-tetrazole, i4tz = 1-isobutyl-1H-tetrazole) were synthesized and characterised by X-ray powder diffraction, magnetic susceptibility measurements, vibrational, electronic and Fe-57-Mossbauer spectroscopy as well as DSC. The [Fe(i3tz)(6)](BF4)(2) complex was re-investigated and shows an incomplete spin transition at T-c similar to 109 K, while the [Fe(i4tz)(6)](BF4)(2) features a complete but rather gradual spin transition with T-1/2 = 223 K. In the lack of suitable crystals of [Fe(intz)(6)](BF4)(2) with n = 3 and 4, we synthesized crystals of [Ni(intz)(6)](BF4)(2) with n = 3 and 4, determined their X-ray crystal structures, and proved them to be homeotypic with the respective Fe-complexes by X-ray powder diffraction. DSC measurements showed an endothermic peak for the [Fe(i3tz)(6)](BF4)(2) around T = 260 K not corresponding to a spin transition and suggesting a structural phase transition at this temperature. A well-developed peak at T-p = 225 K matches the spin-transition temperature T-1/2 = 223 K for [Fe(i4tz)(6)](BF4)(2). (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.10.007
• 作为产物：
  描述：

  异丁醛 在 zinc(II) chloride 三甲基乙炔基硅 作用下， 以 二氯甲烷 为溶剂， 反应 72.0h， 以45%的产率得到1-异丙基四唑e
  参考文献：
  名称：

  叠氮化三甲基甲硅烷基与醛的反应：叠氮化物，四唑和腈的便捷合成

  摘要：

  发现叠氮化三甲基甲硅烷基（TMSA）与各种醛的反应是合成宝石-和1,3-二叠氮化物，四唑和腈的通用方法，通过控制TMSA，催化剂和二甲基亚砜的量可以改变它们的形成。反应条件。

  DOI：

  10.1016/s0040-4020(01)90003-1

文献信息

• Microwave alkylation of lithium tetrazolate
  作者：Danny Müller、Christian Knoll、Peter Weinberger

  DOI：10.1007/s00706-016-1867-7

  日期：2017.1

  ABSTRACT: N1-substituted tetrazoles are interesting ligands in transition metal coordination chemistry, especially in the field of spin crossover. Their synthesis is performed in most cases according to the Franke-synthesis, using a primary amine as reagent introducing the substitution pattern. To enhance flexibility in means of substrate scope, we developed a new protocol based on alkylation of lithium

  摘要：在过渡金属配位化学中，N1取代的四唑是有趣的配体，特别是在自旋交联领域。在大多数情况下，它们的合成是根据弗兰克合成法进行的，使用伯胺作为引入取代模式的试剂。为了提高底物范围的灵活性，我们开发了一种新的协议，该协议基于四唑酸锂与烷基溴的烷基化。通过使用高纯四唑酸锂和30％（体积）乙醇水溶液作为溶剂，成功抑制了烷基化过程中四唑的N1-N2异构现象，得到了纯的N1取代产物。通过选择不同的底物证明了该反应的可行性。图形概要：
• [EN] APOPTOSIS SIGNAL-REGULATING KINASE 1 INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE KINASES DE RÉGULATION DU SIGNAL D'APOPTOSE 1 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ENANTA PHARM INC

  公开号：WO2018209354A1

  公开（公告）日：2018-11-15

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, ester, stereoisomer, tautomer, solvate, hydrate, or combination thereof: which inhibit the Apoptosis signal-regulating kinase 1 (ASK-1), which associated with autoimmune disorders, neurodegenerative disorders, inflammatory diseases, chronic kidney disease, cardiovascular disease. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from ASK-1 related disease. The invention also relates to methods of treating an ASK-1 related disease in a subject by administering a pharmaceutical composition comprising the compounds of the present invention. The present invention specifically relates to methods of treating ASK-1 associated with hepatic steatosis, including non-alcoholic fatty liver disease (NAFLD) and non-alcohol steatohepatitis disease (NASH).

  本发明公开了化合物的结构式（I），或者药学上可接受的盐、酯、立体异构体、互变异构体、溶剂合物、水合物或其组合：这些化合物抑制凋亡信号调节激酶1（ASK-1），与自身免疫性疾病、神经退行性疾病、炎症性疾病、慢性肾脏疾病、心血管疾病相关。本发明还涉及包含上述化合物的药物组合物，用于治疗患有ASK-1相关疾病的受试者。本发明还涉及通过给受试者施用包含本发明化合物的药物组合物来治疗受试者的ASK-1相关疾病的方法。本发明具体涉及治疗与肝脂肪变性相关的ASK-1的方法，包括非酒精性脂肪肝（NAFLD）和非酒精性脂肪肝炎（NASH）。
• Tetrazoles as ligands. Part IV. Iron(II) complexes of monofunctional tetrazole ligands, showing high-spin (p5T2g) ⇋ low-spin transitions
  作者：Peter L. Franke、Jaap G. Haasnoot、Adrianus P. Zuur

  DOI：10.1016/s0020-1693(00)87299-0

  日期：1982.1

  tetrazoles and iron(III) tetrafluoroborate lead to the formation of hexacoordinated iron(II) complexes, viz. : [FeL 6 ](BF 4 ) 2 with L = 1-methyltetrazole (MTZ), 1-ethyltetrazole (ETZ), 1-propyltetrazole (PTZ) and 1-isopropyltetrazole (IPTZ). The complexes were identified and characterized by elemental analyses, IR and ligand field spectra and magnetic susceptibility measurements. The iron(II) ions are

  摘要1-烷基取代的四唑和四氟硼酸铁（III）导致六配位铁（II）配合物的形成，即。：具有L ＝ 1-甲基四唑（MTZ），1-乙基四唑（ETZ），1-丙基四唑（PTZ）和1-异丙基四唑（IPTZ）的[FeL 6]（BF 4）2。通过元素分析，IR和配体场谱以及磁化率测量来鉴定和表征复合物。铁（II）离子被单齿配体八面体包围，并且明显形成单核络合物。在140-80 K的温度范围内，复合物显示出高自旋（5 T 2g）⇋低自旋（1 A 1g）的转变，可以通过从白色到紫色的颜色变化来识别。在过渡之后进行磁测量。
• Spin State Crossover, Vibrational, Computational, and Structural Studies of Fe ^II 1‐Isopropyl‐1 <i>H</i> ‐tetrazole Derivatives
  作者：Valentin Smeets、Mariusz Wolff、Juliusz A. Wolny、Volker Schünemann、Marinela M. Dîrtu、Jun‐Yi Ge、Johan Vanacken、Victor Moshchalkov、Yann Garcia

  DOI：10.1002/ejic.201700981

  日期：2018.1.31

  J mol–1 K–1 for 2). Although spin crossover was observed earlier on a powdered sample of 1, we present the X-ray crystal structure and magnetic properties of the crystalline compound for the first time. The crystal structures of four new iron complexes are also provided: two polymorphs of [Fe(iptz)4(NCS)2] (3), and compounds [Fe(iptz)4Cl2] (4) and [Fe(iptz)2(H2O)2(CH3SO3)2] (5). Compound 3, which is the

  [Fe(iptz)6]X2 X = BF4– (1), ClO4– (2); iptz = 1-isopropyl-1H-tetrazole} 已合成并在光谱和结构上表征。这些材料在冷却时在 95 K 附近显示出逐渐且不完全的自旋转换，以及可逆的热致变色效应。使用 Sorai 和 Seki 域模型对这种磁行为进行了令人满意的模拟（ΔH = 5.9 kJ mol-1，ΔS = 57 J mol-1 K-1 for 1，并且 ΔH = 5.4 kJ mol-1，ΔS = 63 J mol- 1 K–1 为 2)。尽管较早在 1 的粉末样品上观察到自旋交叉，但我们首次展示了结晶化合物的 X 射线晶体结构和磁性。还提供了四种新铁配合物的晶体结构：[Fe(iptz)4(NCS)2] (3) 的两种多晶型物，和化合物 [Fe(iptz)4Cl2] (4) 和 [Fe(iptz)2(H2O)2(CH3SO3)2]
• Dicopper(II) complexes with N3,N4-bridging 1-alkyltetrazoles: Synthesis, crystal structure, magnetic and thermodynamic properties
  作者：Sergei V. Voitekhovich、Alexander S. Lyakhov、Mikhail M. Degtyarik、Yuri V. Grigoriev、Dmitriy I. Shiman、Jennifer Klose、Elena N. Stepurko、Andrey V. Blokhin、Ludmila S. Ivashkevich、Berthold Kersting、Oleg A. Ivashkevich

  DOI：10.1016/j.jssc.2023.123876

  日期：2023.5

  with copper(II) tetrafluoroborate hexahydrate and copper(II) nitrate tetrahydrate giving the complexes [Cu2L8(H2O)2]X4, where L ​= ​1-R-tetrazole, X ​= ​BF4− or NO3−. Single crystal X-ray analysis showed that the complexes comprised dinuclear cations [Cu2L8(H2O)2]4+, with six tetrazole ligands showing monodentate N4-coordination, and two ones providing N3,N4 bridges between the copper(II) cations; water

  发现1-R-四唑（R = Et、i -Pr、t -Bu）与六水合四氟硼酸铜 (II) 和四水合硝酸铜 (II) 反应，生成络合物 [Cu 2 L 8 (H 2 O ) 2 ]X 4，其中 L = 1-R-四唑，X = BF 4 −或 NO 3 −。单晶X射线分析表明，该配合物由双核阳离子[Cu 2 L 8 (H 2 O) 2 ] 4+组成，六个四唑配体显示单齿N 4配位，两个提供N 3,N 4铜(II)阳离子之间的桥接；水分子完成金属离子扭曲的八面体配位。磁化率测量表明，铜 (II) 离子的反铁磁耦合非常弱。复合物 [Сu 2 L 8 (H 2 O) 2 ](BF 4 ) 4发现（L = 1-异丙基四唑）表现出温度诱导的可逆单晶到单晶多晶型相变。对于这种复合物，使用绝热量热法来寻找这种转变的标准热力学特性以及该化合物在 80–370 K 温度范围内的标准热力学函数。此外，在研究过程中获得了组成为