Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![5-[(1RS,2RS)-1-acetoxy-2-(3,4-dichlorophenyl)-4-oxobutyl]-1-phenylpyrazole 分子结构式](/api/mol/18930277/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)OC(c1ccnn1-c1ccccc1)C(CC=O)c1ccc(Cl)c(Cl)c1
- InChIKey
- WKYLEDPQJPTBLO-UHFFFAOYSA-N
- 分子式
- C21H18Cl2N2O3
- 平均分子量
- 417.3 g/mol
- 单同位素质量
- 416.0694478
COMPUTED
结构计算性质
- XLogP
- 4.1
- 极性表面积
- 61.2 Ų
- 氢键供体
- 0
- 氢键受体
- 4
- 可旋转键
- 8
- 重原子
- 28
- 形式电荷
- 0
- 复杂度
- 530
ALIASES
名称与别名
SCHEMBL6944999WKYLEDPQJPTBLO-UHFFFAOYSA-N5-[(1RS,2RS)-1-acetoxy-2-(3,4-dichlorophenyl)-4-oxobutyl]-1-phenylpyrazole
REACTIONS
相关反应
Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
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uspto-grants-1998_04 · 10.6084/m9.figshare.5104873.v1 · US05739149
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uspto-grants-1997_06 · 10.6084/m9.figshare.5104873.v1 · US05635509
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