CMPD101 | 865608-11-3

CMPD101
中文名称:CMPD101
英文名称:3-({[4-Methyl-5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)-N-[2-(Trifluoromethyl)benzyl]benzamide
CAS No.:865608-11-3
分子式:C24H21F3N6O 分子量:466.4584
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名称和标识符
  • InChIKey:WFOVEDJTASPCIR-UHFFFAOYSA-N
  • Inchi:1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
  • SMILES:FC(C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])N([H])C(C1C([H])=C([H])C([H])=C(C=1[H])N([H])C([H])([H])C1=NN=C(C2C([H])=C([H])N=C([H])C=2[H])N1C([H])([H])[H])=O)(F)F
中文别名
  • 化合物CMPD101
英文别名
  • cmpd101
  • compound 101 [PMID: 21596927]
  • Takeda compound 101
  • 3-({[4-Methyl-5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)-N-[2-(Trifluoromethyl)benzyl]benzamide
  • 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
  • 3-[[[4-Methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]methyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
  • compound 101
  • 3pvu
  • QRW
  • CID 11677079
  • 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylam
  • CMPD101
  • Benzamide, 3-[[[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]methyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-
  • Takeda101
计算特性
  • 精确分子量:466.17289380 g/mol
  • 氢键供体数量:2
  • 氢键受体数量:8
  • 可旋转化学键数量:7
  • 同位素质量:466.17289380 g/mol
  • 重原子数量:34
  • 复杂度:659
  • 同位素原子数量:0
  • 确定原子立构中心数量:0
  • 不确定原子立构中心数量:0
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):3.2
  • 拓扑分子极性表面积:84.7
  • 分子量:466.5