Pb(OAc)(N-ethyl-2,5-dihydro-3-methyl-5-oxo-1H-pyrazole-1-carbothioamidate) | 953794-55-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Pb(OAc)(N-ethyl-2,5-dihydro-3-methyl-5-oxo-1H-pyrazole-1-carbothioamidate)
• CAS: 953794-55-3
• 化学式: C₂H₃O₂*C₇H₁₀N₃OS*Pb
• 分子量: 450.487
• InChiKey: PDICPMJIEVSVSI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.77
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  88.26
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  methyl acetoacetate-(1)N-ethyl thiosemicarbazone 、 lead acetate 以 甲醇 为溶剂， 生成 Pb(OAc)(N-ethyl-2,5-dihydro-3-methyl-5-oxo-1H-pyrazole-1-carbothioamidate)
  参考文献：
  名称：

  New lead(II) complexes with N,S-ligands, including a lead pyrazolonate with unusual packing flexibility

  摘要：

  The reaction of lead(II) acetate in methanol with thiosemicarbazones derived from beta-keto esters and beta-keto amides (HTSCs) afforded two lead(II) thiosernicarbazonates and numerous homoleptic ([PbL2]) and/or heteroleptic ([Pb(OAc)L]) complexes containing deprotonated pyrazolones L- formed by metal-induced cyclization of the starting HTSC ligands. All the complexes isolated were characterized by IR spectroscopy in the solid state and by H-1 and 13 C NMR spectroscopy in DMSO solution; in addition, crystals containing [Pb(L 6)21 and [Pb(L-7)(2)] were examined by X-ray crystallography. [Pb(L-6)(2)] center dot 0.5H(2)O center dot 0.3MeOH (HL6 = 4-ethyl-2,5-dihydro-3-methyl-5-oxo-1Hpyrazole- I-carbothiamide) showed three types of molecule with significant structural differences that appear to be determined by packing interactions. In all three molecules the Pb...Ph distances are very short [3.6096(8)-3.7562(8) angstrom], but den sity-functional-theoretic calculations at the B3LYP level do not support the existence of Pb-Pb bonds. In [Pb(L-7)(2)] (HL7 = N-ethyl-2,5-dihydro-3-methyl-5-oxo-1Hpyrazole-1-carbothiamide) all the molecules are of a single type, and they are linked in a three-dimensional network by weak intermolecular Ph...O bonds. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.05.016