Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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HCID67000856
5-[7-Difluoromethyl-5-(3-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidin-3-ylethynyl]-thiophene-2-sulfonic acid (2-hydroxy-1-hydroxymethyl-ethyl)-amide
5-[2-[7-(difluoromethyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-N-(1,3-dihydroxypropan-2-yl)thiophene-2-sulfonamide
C23H17F5N4O4S2572.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- O=S(=O)(NC(CO)CO)c1ccc(C#Cc2cnn3c(C(F)F)cc(-c4cccc(C(F)(F)F)c4)nc23)s1
- InChIKey
- SEYXRPZKONUZMU-UHFFFAOYSA-N
- 分子式
- C23H17F5N4O4S2
- 平均分子量
- 572.5 g/mol
- 单同位素质量
- 572.06113819
COMPUTED
结构计算性质
- XLogP
- 3.3
- 极性表面积
- 153 Ų
- 氢键供体
- 3
- 氢键受体
- 13
- 可旋转键
- 9
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 982
ALIASES
名称与别名
5-[7-Difluoromethyl-5-(3-trifluoromethyl-phenyl)-pyrazolo[1,5-a]pyrimidin-3-ylethynyl]-thiophene-2-sulfonic acid (2-hydroxy-1-hydroxymethyl-ethyl)-amideSCHEMBL1348332
REACTIONS
