uspto-grants-2010_10 · 10.6084/m9.figshare.5104873.v1 · US07816522B2
查看![4-{[(4-fluoro-7-methoxy-2,3-dihydrobenzofuran-5-yl)-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl]amino}benzonitrile 分子结构式](/api/mol/136389271/svg/360x280.svg)
HCID136389271
4-{[(4-fluoro-7-methoxy-2,3-dihydrobenzofuran-5-yl)-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl]amino}benzonitrile
4-[[(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzonitrile
C23H18FN7O3459.4 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1cc(C(Nc2ccc(C#N)cc2)c2nn(-c3ncccn3)c(=O)[nH]2)c(F)c2c1OCC2
- InChIKey
- JABJVNKKTAIGSD-UHFFFAOYSA-N
- 分子式
- C23H18FN7O3
- 平均分子量
- 459.4 g/mol
- 单同位素质量
- 459.14551562
COMPUTED
结构计算性质
- XLogP
- 2.8
- 极性表面积
- 125 Ų
- 氢键供体
- 2
- 氢键受体
- 9
- 可旋转键
- 6
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 821
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL2698302JABJVNKKTAIGSD-UHFFFAOYSA-N4-{[(4-fluoro-7-methoxy-2,3-dihydrobenzofuran-5-yl)-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl]amino}benzonitrile
REACTIONS
参与反应