5-[2-(Azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 5-[2-(Azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid
• 英文别名: 5-[2-(azepan-1-yl)-2-oxo-1-(3-prop-2-enoxyphenyl)ethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one;cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetate;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-(3-prop-2-enoxyphenyl)acetic acid
• 化学式: C82H87N17O16S3
• 分子量: 1662.9
• InChiKey: XANMGSYMMSCHPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.62
• 重原子数：
  118
• 可旋转键数：
  28
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  487
• 氢给体数：
  9
• 氢受体数：
  27