5-Azepan-1-yl-1-(4-methanesulfonyl-phenyl)-3-trifluoromethyl-1H-pyrazole-4-carbonitrile | 521058-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Azepan-1-yl-1-(4-methanesulfonyl-phenyl)-3-trifluoromethyl-1H-pyrazole-4-carbonitrile
• 英文别名: 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
• CAS: 521058-98-0
• 化学式: C₁₈H₁₉F₃N₄O₂S
• 分子量: 412.436
• InChiKey: FDTCWZYRYOCUKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  87.4
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-chloro-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile 、 环己亚胺 在 potassium fluoride 作用下， 以 dimethylsulfoxide (DMSO) 为溶剂， 生成 5-Azepan-1-yl-1-(4-methanesulfonyl-phenyl)-3-trifluoromethyl-1H-pyrazole-4-carbonitrile
  参考文献：
  名称：

  5-Heterocyclo-pyrazoles

  摘要：

  本发明涉及式I的5-杂环-吡唑化合物：其中环W，m，n和R1至R5如规范中所定义，以及含有它们的药物组合物和它们的医药用途。本发明的化合物可用于治疗或缓解哺乳动物，特别是人类、狗、猫和家畜动物的炎症和其他炎症相关疾病，如关节炎、结肠癌和阿尔茨海默病。

  公开号：

  US20030144279A1

文献信息

• Efficient synthesis of 5-heteroatom-containing -pyrazoles
  申请人：——

  公开号：US20030139407A1

  公开（公告）日：2003-07-24

  An efficient synthesis of sulfonyl pyrazoles of formula I: 1 wherein the ring of the formula (R 5 )—A—(SO m R 4 ), m, R 1 through R 9 are as defined in the specification, comprising reacting a compound of formula II: 2 wherein the ring of the formula (R 5 )—A—(SO m 4 ), m R 1 through R 9 are as defined above and wherein R 10 is halo, (C 1 -C 6 )alkyl-SO 3 —, (C 6 -C 10 )aryl-SO 3 —, (C 1 -C 6 )alkyl-SO 2 —, or (C 6 -C 10 )aryl-SO 2 —; wherein each of said (C 1 -C 6 )alkyl component of said (C 1 -C 6 )alkyl-SO 3 — and (C 1 -C 6 )alkyl-SO 2 — radicals may optionally be substituted on any carbon atom by one to six fluoro substituents per (C 1 -C 6 )alkyl component; with a compound of formula R 3 —H, wherein R 3 is as defined above, in the presence of a fluoride containing salt and in the presence of a solvent.

  一种有效的合成公式I：1的磺酰吡唑，其中公式的环（R5）-A-（SOmR4），m，R1到R9如规范中所定义，包括在氟化物盐和溶剂的存在下，将公式II的化合物反应：2其中公式的环（R5）-A-（SOm4），m，R1到R9如上所定义，其中R10是卤素，（C1-C6）烷基-SO3-，（C6-C10）芳基-SO3-，（C1-C6）烷基-SO2-或（C6-C10）芳基-SO2-；其中每个（C1-C6）烷基-SO3-和（C1-C6）烷基-SO2-基团的（C1-C6）烷基组分可以选择地被每个碳原子取代一个到六个氟代基。其中R3为上述定义的化合物R3-H进行反应。
• Efficient synthesis of 5-heteroatom-containing-pyrazoles
  申请人：——

  公开号：US20040210052A1

  公开（公告）日：2004-10-21

  An efficient synthesis of sulfonyl pyrazoles of formula I: 1 wherein the ring of the formula (R 5 )—A—(SO m R 4 ), m, R 1 through R 9 are as defined in the specification, comprising reacting a compound of formula II: 2 wherein the ring of the formula (R 5 )—A—(SO m R 4 ), m R 1 through R 9 are as defined above and wherein R 10 is halo, (C 1 -C 6 )alkyl-SO 3 —, (C 6 -C 10 )aryl-SO 3 —, (C 1 -C 6 )alkyl-SO 2 —, or (C 6 -C 10 )aryl-SO 2 —; wherein each of said (C 1 -C 6 )alkyl component of said (C 1 -C 6 )alkyl-SO 3 — and (C 1 -C 6 )alkyl-SO 2 — radicals may optionally be substituted on any carbon atom by one to six fluoro substituents per (C 1 -C 6 )alkyl component; with a compound of formula R 3 —H, wherein R 3 is as defined above, in the presence of a fluoride containing salt and in the presence of a solvent.

  一种有效合成式I：1的磺酰基吡唑的方法，其中式中的环(R5)-A-(SOmR4)，m，R1至R9如规范中定义，包括在存在氟化盐和溶剂的条件下，将式II的化合物与R3-H的化合物反应，其中式中的环(R5)-A-(SOmR4)，m，R1至R9如上所述，而R10为卤素，(C1-C6)烷基-SO3-，(C6-C10)芳基-SO3-，(C1-C6)烷基-SO2-或(C6-C10)芳基-SO2-；其中所述(C1-C6)烷基-SO3-和(C1-C6)烷基-SO2-基团的每个碳原子上均可选择地被一个到六个氟取代基取代。
• 5-heterocyclo-pyrazoles
  申请人：Pfizer Inc.

  公开号：US06627626B2

  公开（公告）日：2003-09-30

  The present invention relates to 5-heterocyclo-pyrazoles of the formula I: wherein ring W, m, n, and R1 through R5 are as defined in the specification, to pharmaceutical compositions containing them and to their medicinal use. The compounds of the invention are useful in the treatment or alleviation of inflammation and other inflammation associated disorders, such as arthritis, colon cancer, and Alzheimer's disease in mammals, preferably humans, dogs, cats and livestock animals.

  本发明涉及式I的5-杂环-吡唑，其中环W、m、n和R1到R5如规范中所定义，以及包含它们的药物组合物和它们的药用。本发明的化合物在哺乳动物，特别是人类、狗、猫和家畜动物中用于治疗或缓解炎症和其他与炎症相关的疾病，如关节炎、结肠癌和阿尔茨海默病。
• 5-N-heterocyclyl-1-(4-sulfonyl-phenyl)-1H-pyrazole derivatives with cyclooxygenase 2 (COX-2) inhibiting activity for the treatment of inflammatory diseases
  申请人：Pfizer Products Inc.

  公开号：EP1308161A1

  公开（公告）日：2003-05-07

  The present invention relates to 5-heterocyclo-pyrazoles of the formula I: wherein ring W, m, n, and R1 through R5 are as defined in the specification, to pharmaceutical compositions containing them and to their medicinal use. The compounds of the invention are useful in the treatment or alleviation of inflammation and other inflammation associated disorders, such as arthritis, colon cancer, and Alzheimer's disease in mammals, preferably humans, dogs, cats and livestock animals.

  本发明涉及式 I 的 5-杂环吡唑：其中环 W、m、n 和 R1 至 R5 如说明书中所定义，还涉及含有它们的药物组合物及其药用用途。 本发明的化合物可用于治疗或缓解哺乳动物（最好是人、狗、猫和家畜）的炎症和其他炎症相关疾病，如关节炎、结肠癌和阿尔茨海默病。
• AN EFFICIENT SYNTHESIS OF 5-HETEROATOM-CONTAINING-PYRAZOLES
  申请人：Pfizer Products Inc.

  公开号：EP1440062A1

  公开（公告）日：2004-07-28