Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
查看![3'-Fluoro-4'-[(4-{trans-4-[1-(1-hydroxycyclobutyl)ethoxy]cyclohexyl}-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]biphenyl-2-carbonitrile 分子结构式](/api/mol/67009048/svg/360x280.svg)
HCID67009048
3'-Fluoro-4'-[(4-{trans-4-[1-(1-hydroxycyclobutyl)ethoxy]cyclohexyl}-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]biphenyl-2-carbonitrile
2-[3-fluoro-4-[[4-[4-[1-(1-hydroxycyclobutyl)ethoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
C34H38FN5O3583.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)C3(O)CCC3)CC2)c2ncnn12
- InChIKey
- HDEFDHWFQIZKAV-UHFFFAOYSA-N
- 分子式
- C34H38FN5O3
- 平均分子量
- 583.7 g/mol
- 单同位素质量
- 583.29586825
COMPUTED
结构计算性质
- XLogP
- 5.9
- 极性表面积
- 104 Ų
- 氢键供体
- 1
- 氢键受体
- 7
- 可旋转键
- 9
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 1,080
ALIASES
名称与别名
SCHEMBL1371363SCHEMBL1371365HDEFDHWFQIZKAV-OSYQAYTFSA-N3'-fluoro-4'-[(4-{trans-4-[1-(1-hydroxycyclobutyl)ethoxy]cyclohexyl}-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]biphenyl-2-carbonitrile
REACTIONS
参与反应