S-[N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N-(4-methylbenzyl)carbamoyl]methyl O-ethyl carbonodithioate | 1246368-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: S-[N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N-(4-methylbenzyl)carbamoyl]methyl O-ethyl carbonodithioate
• 英文别名: O-ethyl [2-[(5-tert-butyl-2-phenylpyrazol-3-yl)-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylmethanethioate
• CAS: 1246368-13-7
• 化学式: C₂₆H₃₁N₃O₂S₂
• 分子量: 481.683
• InChiKey: ZZSNXWAEDCPYMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  S-[N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N-(4-methylbenzyl)carbamoyl]methyl O-ethyl carbonodithioate 在 过氧化双月桂酰 作用下， 以 1,2-二氯乙烷 为溶剂， 以58%的产率得到2-tert-butyl-4-[(4-methylphenyl)methyl]-6H-pyrazolo[1,5-a][1,3]benzodiazepin-5-one
  参考文献：
  名称：

  Design and synthesis of novel benzopyrazolodiazepinones via intra-molecular alkylation of α-alkylcarbonyl radicals mediated by dilauroylperoxide

  摘要：

  Using a tin-free strategy, novel 4H-benzo[f]pyrazolo[1,5-a][1,3]diazepin-5(6H)-ones were synthesized in acceptable yields via intra-molecular alkylation over a benzene ring, of alpha-alkylcarbonyl radicals generated from ethyl pyrazolylbenzylaminoxanthates, using dilauroyl peroxide (DLP) as the radical initiator. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.05.105
• 作为产物：
  描述：

  3-tert-butyl-N-(4-methylbenzyl)-1-phenyl-1H-pyrazol-5-amine 在 三乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 S-[N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N-(4-methylbenzyl)carbamoyl]methyl O-ethyl carbonodithioate
  参考文献：
  名称：

  Design and synthesis of novel benzopyrazolodiazepinones via intra-molecular alkylation of α-alkylcarbonyl radicals mediated by dilauroylperoxide

  摘要：

  Using a tin-free strategy, novel 4H-benzo[f]pyrazolo[1,5-a][1,3]diazepin-5(6H)-ones were synthesized in acceptable yields via intra-molecular alkylation over a benzene ring, of alpha-alkylcarbonyl radicals generated from ethyl pyrazolylbenzylaminoxanthates, using dilauroyl peroxide (DLP) as the radical initiator. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.05.105

文献信息

• Hydrogen-bonding patterns in three substituted<i>N</i>-benzyl-<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)acetamides
  作者：Gerson López、L. Marina Jaramillo、Rodrigo Abonia、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s0108270110006244

  日期：2010.4.15

  The molecules of N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloro-N-(4-methoxybenzyl) acetamide, C(23)H(26)ClN(3)O(2), are linked into a chain of edge-fused centrosymmetric rings by a combination of one C-H center dot center dot center dot O hydrogen bond and one C-H center dot center dot center dot pi (arene) hydrogen bond. In N-(3-tert-butyl1-phenyl-1H-pyrazol-5-yl)-2-chloro-N-(4-chlorobenzyl) acetamide, C(22)H(23)Cl(2)N(3)O, a combination of one C-H center dot center dot center dot O hydrogen bond and two C-H center dot center dot center dot pi (arene) hydrogen bonds, which utilize different aryl rings as the acceptors, link the molecules into sheets. The molecules of S-[N-(3-tert-butyl-1phenyl-1H-pyrazol-5-yl)-N-(4-methylbenzyl) carbamoyl] methyl O-ethyl carbonodithioate, C(26)H(31)N(3)O(2)S(2), are also linked into sheets, now by a combination of two C-H center dot center dot center dot O hydrogen bonds, both of which utilize the amide O atom as the acceptor, and two C-H center dot center dot center dot pi (arene) hydrogen bonds, which utilize different aryl groups as the acceptors.