Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看![5-Ethyl-2-fluoro-4-[3-(5-quinolin-3-ylmethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-phenol 分子结构式](/api/mol/178436913/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3cnc5ccccc5c3)C4)n[nH]c2c1
- InChIKey
- KMVWVUJNPYIYKE-UHFFFAOYSA-N
- 分子式
- C31H27FN6O
- 平均分子量
- 518.6 g/mol
- 单同位素质量
- 518.22303767
COMPUTED
结构计算性质
- XLogP
- 5.3
- 极性表面积
- 93.7 Ų
- 氢键供体
- 3
- 氢键受体
- 6
- 可旋转键
- 5
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 835
ALIASES
名称与别名
CHEMBL3644636SCHEMBL14658732KMVWVUJNPYIYKE-UHFFFAOYSA-N5-Ethyl-2-fluoro-4-[3-(5-quinolin-3-ylmethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-phenol
REACTIONS
