Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看![5-bromo-N-{6-[5-({[3-(1-cyano-1-methylethyl)phenyl]carbonyl}amino)-2-methylphenoxy][1,2,4]triazolo[1,5-a]pyridin-2-yl}pyridine-3-carboxamide 分子结构式](/api/mol/57749198/svg/360x280.svg)
HCID57749198
5-bromo-N-{6-[5-({[3-(1-cyano-1-methylethyl)phenyl]carbonyl}amino)-2-methylphenoxy][1,2,4]triazolo[1,5-a]pyridin-2-yl}pyridine-3-carboxamide
5-bromo-N-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyridine-3-carboxamide
C30H24BrN7O3610.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)c3cncc(Br)c3)nn2c1
- InChIKey
- BTRUWQOYTBLCIO-UHFFFAOYSA-N
- 分子式
- C30H24BrN7O3
- 平均分子量
- 610.5 g/mol
- 单同位素质量
- 609.1124
COMPUTED
结构计算性质
- XLogP
- 4.9
- 极性表面积
- 134 Ų
- 氢键供体
- 2
- 氢键受体
- 7
- 可旋转键
- 7
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 988
ALIASES
名称与别名
SCHEMBL4281856BTRUWQOYTBLCIO-UHFFFAOYSA-N5-bromo-N-{6-[5-({[3-(1-cyano-1-methylethyl)phenyl]carbonyl}amino)-2-methylphenoxy][1,2,4]triazolo[1,5-a]pyridin-2-yl}pyridine-3-carboxamide
REACTIONS
参与反应
uspto-grants-2012_11 · 10.6084/m9.figshare.5104873.v1 · US08304557B2
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