Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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HCID68510676
2-(4-fluorophenyl)-N-(6-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yloxy)pyridin-3-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
2-(4-fluorophenyl)-N-[6-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxy-3-pyridinyl]-3-oxopyridazine-4-carboxamide
C31H24FN7O4577.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc(Cn2nc(C)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cn4)ccnc32)cc1
- InChIKey
- PGZXWXXTHFDNQI-UHFFFAOYSA-N
- 分子式
- C31H24FN7O4
- 平均分子量
- 577.6 g/mol
- 单同位素质量
- 577.18738043
COMPUTED
结构计算性质
- XLogP
- 3.8
- 极性表面积
- 124 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 8
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 1,050
ALIASES
名称与别名
SCHEMBL3097584PGZXWXXTHFDNQI-UHFFFAOYSA-N2-(4-fluorophenyl)-N-(6-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yloxy)pyridin-3-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
REACTIONS
参与反应
uspto-grants-2010_05 · 10.6084/m9.figshare.5104873.v1 · US07723330B2
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