Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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HCID16004875
7-(4-chlorophenyl)-2-((2-(methoxymethyl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
7-(4-chlorophenyl)-2-[[2-(methoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-3-one
C26H19ClF3N5O2525.9 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COCc1nc(C(F)(F)F)ccc1Cn1nc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)ccn2c1=O
- InChIKey
- OUDXLPRJPBMXIQ-UHFFFAOYSA-N
- 分子式
- C26H19ClF3N5O2
- 平均分子量
- 525.9 g/mol
- 单同位素质量
- 525.117937
COMPUTED
结构计算性质
- XLogP
- 3.6
- 极性表面积
- 70.9 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 6
- 重原子
- 37
- 形式电荷
- 0
- 复杂度
- 941
ALIASES
名称与别名
7-(4-chlorophenyl)-2-((2-(methoxymethyl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-oneSCHEMBL4481113
REACTIONS
参与反应
uspto-grants-2009_08 · 10.6084/m9.figshare.5104873.v1 · US07572808B2
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