Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![1-{[5-(5-Bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)-2-(3,3,3-trifluoropropyl)-1H-indole-5-carbonitrile 分子结构式](/api/mol/57800264/svg/360x280.svg)
HCID57800264
1-{[5-(5-Bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)-2-(3,3,3-trifluoropropyl)-1H-indole-5-carbonitrile
1-[[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)-2-(3,3,3-trifluoropropyl)indole-5-carbonitrile
C21H12BrF6N5O544.2 g/mol
IDENTITY
结构与身份
- 标准SMILES
- N#Cc1ccc2c(cc(CCC(F)(F)F)n2Cc2noc(-c3cncc(Br)c3)n2)c1C(F)(F)F
- InChIKey
- PAHVSOSPTRIHEU-UHFFFAOYSA-N
- 分子式
- C21H12BrF6N5O
- 平均分子量
- 544.2 g/mol
- 单同位素质量
- 543.01294
COMPUTED
结构计算性质
- XLogP
- 5.5
- 极性表面积
- 80.5 Ų
- 氢键供体
- 0
- 氢键受体
- 11
- 可旋转键
- 5
- 重原子
- 34
- 形式电荷
- 0
- 复杂度
- 760
物化、安全与法规信息正在同步。
ALIASES
名称与别名
1-{[5-(5-Bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trifluoromethyl)-2-(3,3,3-trifluoropropyl)-1H-indole-5-carbonitrileSCHEMBL2435871
REACTIONS
