[3-(3-methoxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile | 1192885-53-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [3-(3-methoxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
• 英文别名: 2-[3-(3-methoxy-5-methylphenyl)-4-(2-pyridin-3-ylpyridin-4-yl)pyrazol-1-yl]acetonitrile
• CAS: 1192885-53-2
• 化学式: C₂₃H₁₉N₅O
• 分子量: 381.437
• InChiKey: AZQGNSBONQKIAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  76.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [3-(3-methoxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile 在 三氟二甲基硫醚络合物 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以79%的产率得到[3-(3-hydroxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
  参考文献：
  名称：

  PYRAZOLE COMPOUNDS WITH INHIBITORY ACTIVITY AGAINST ROS KINASE

  摘要：

  本文披露了新型吡唑化合物，其药用盐，其制备方法，以及作为抗癌剂的用途。

  公开号：

  US20110015395A1
• 作为产物：
  描述：

  3-羟基-5-甲基苯甲酸 在 4-二甲氨基吡啶 potassium carbonate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 反应 42.0h， 生成 [3-(3-methoxy-5-methylphenyl)-4-(2-(pyridin-3-yl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
  参考文献：
  名称：

  PYRAZOLE COMPOUNDS WITH INHIBITORY ACTIVITY AGAINST ROS KINASE

  摘要：

  本文披露了新型吡唑化合物，其药用盐，其制备方法，以及作为抗癌剂的用途。

  公开号：

  US20110015395A1

文献信息

• Pyrazole compounds with inhibitory activity against ROS kinase
  申请人：Korea Institute of Science and Technology

  公开号：US08273880B2

  公开（公告）日：2012-09-25

  Disclosed herein are novel pyrazole compounds, pharmaceutically acceptable salts thereof, a method for preparing the same, and uses thereof as anticancer agents.

  本文披露了一种新型吡唑化合物、其药学上可接受的盐的制备方法，以及其作为抗癌剂的用途。
• Pyrazole Compounds for Controlling Invertebrate Pests
  申请人：Soergel Sebastian

  公开号：US20130253012A1

  公开（公告）日：2013-09-26

  The present invention relates to a method for controlling invertebrate pests, in particular arthropod pests and nematodes, by using pyrazole compounds of formula I and the salts thereof, the tautomers thereof, the N-oxides thereof and the salts of the tautomers or N-oxides thereof, wherein X is N or CH, Y is N or CH, Z is N or CH, provided that either only one of X, Y and Z is N or only two adjacent groups of X, Y and Z are N; and wherein Q is a bivalent 5- or 6-membered carbocyclic radical or a 5- or 6-membered heterocyclic radical having one heteroatom moiety which is selected from the group consisting of O, S, N or N—R QN as ring member and 0, 1 or 2 further heteroatom moieties N as ring members, wherein 0, 1, 2 or 3 of the ring members that are carbon atoms may carry a radical R Q , provided that the pyrazole radical and the 6-membered heteroaromatic radical are bound in ortho- or meta-position of Q with respect to each other, if Q is a 6-membered radical; and wherein R A , if present, is C 1 -C 3 -alkyl, C 1 -C 3 -haloalkyl or the like; n is 0, 1 or 2; R N is C 1 -C 3 -alkyl, C 1 -C 2 -haloalkyl, C 1 -C 2 -alkoxy-C 1 -C 2 -alkyl or the like; R t and R u are independently of each other selected from hydrogen, methyl and the like; R QN is hydrogen, C 1 -C 4 -alkyl or the like; R Q is hydrogen, halogen, C 1 -C 4 -alkyl or the like. The present invention further relates to a method for protecting plant propagation material and/or the plants which grow therefrom, to plant propagation material, comprising at least one compound of formula I, their salts or N-oxides, and to pyrazole compounds of formula I.

  本发明涉及一种使用式I的吡唑化合物及其盐、互变异构体、N-氧化物及其互变异构体或N-氧化物的盐，控制无脊椎动物害虫，特别是节肢动物害虫和线虫的方法，其中X为N或CH，Y为N或CH，Z为N或CH，只有X、Y和Z中的一个是N或仅有相邻的两个X、Y和Z中的一个是N；Q为二价的5-或6-成员的碳环或一个5-或6-成员的杂环基团，其中一个杂原子基团被选择为O、S、N或N-RQ，作为环成员，0、1或2个进一步的杂原子基团N作为环成员，其中0、1、2或3个是碳原子的环成员可能携带一个基团RQ，只要吡唑基团和6-成员杂环芳基团在Q的正交或间位于彼此相对位置，如果Q是6-成员基团；RA如果存在，则为C1-C3烷基、C1-C3卤代烷基或类似物；n为0、1或2；RN为C1-C3烷基、C1-C2卤代烷基、C1-C2-烷氧基-C1-C2-烷基或类似物；Rt和Ru独立地选择自氢、甲基等；RQN为氢、C1-C4烷基或类似物；RQ为氢、卤素、C1-C4烷基或类似物。本发明还涉及一种保护植物繁殖材料和/或从中生长的植物的方法，包括至少一种式I化合物、它们的盐或N-氧化物，以及式I的吡唑化合物的植物繁殖材料。
• Design, synthesis, screening, and molecular modeling study of a new series of ROS1 receptor tyrosine kinase inhibitors
  作者：Ibrahim M. El-Deeb、Byung Sun Park、Su Jin Jung、Kyung Ho Yoo、Chang-Hyun Oh、Seung Joo Cho、Dong Keun Han、Jae Yeol Lee、So Ha Lee

  DOI：10.1016/j.bmcl.2009.08.029

  日期：2009.10

  A series of rationally designed ROS1 tyrosine kinase inhibitors was synthesized and screened. Compound 12b has showed good potency with IC50 value of 209 nM, which is comparable with that of the reference lead compound 1. Molecular modeling studies have been performed, that is, a homology model for ROS1 was built, and the screened inhibitors were docked into its major identified binding site. The docked poses along with the activity data have revealed a group of the essential features for activity. Overall, simplification of the lead compound 1 into compound 12b has maintained the activity, while facilitated the synthetic advantages. A molecular interaction model for ROS1 kinase and inhibitors has been proposed. (C) 2009 Elsevier Ltd. All rights reserved.
• PYRAZOLE COMPOUNDS FOR CONTROLLING INVERTEBRATE PESTS
  申请人：BASF SE

  公开号：EP2648518A2

  公开（公告）日：2013-10-16
• US8273880B2
  申请人：——

  公开号：US8273880B2

  公开（公告）日：2012-09-25