uspto-grants-2014_02 · 10.6084/m9.figshare.5104873.v1 · US08653127B2
查看![(S)-3-(5-chloro-2-fluorophenyl)-N-(1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl)-6,7-dihydropyrano[4,3-c]pyrazole-1(4H)-carboxamide 分子结构式](/api/mol/46834984/svg/360x280.svg)
HCID46834984
(S)-3-(5-chloro-2-fluorophenyl)-N-(1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl)-6,7-dihydropyrano[4,3-c]pyrazole-1(4H)-carboxamide
3-(5-chloro-2-fluorophenyl)-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide
C21H26ClFN4O4452.9 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)[C@H](NC(=O)n1nc(-c2cc(Cl)ccc2F)c2c1CCOC2)C(=O)NCCO
- InChIKey
- HVBPLXKEKJBYFH-GOSISDBHSA-N
- 分子式
- C21H26ClFN4O4
- 平均分子量
- 452.9 g/mol
- 单同位素质量
- 452.1626612
COMPUTED
结构计算性质
- XLogP
- 2.5
- 极性表面积
- 105 Ų
- 氢键供体
- 3
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 31
- 形式电荷
- 0
- 复杂度
- 649
ALIASES
名称与别名
SCHEMBL1335425HVBPLXKEKJBYFH-GOSISDBHSA-N(S)-3-(5-chloro-2-fluorophenyl)-N-(1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl)-6,7-dihydropyrano[4,3-c]pyrazole-1(4H)-carboxamide
REACTIONS
参与反应