Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看![Acetic Acid 2-{4-[6-(2-CYCLOPROPYLETHYLCARBAMOYL)PYRIDAZIN-3-YL]-PIPERAZINE-1-CARBONYL}PHENYL Ester 分子结构式](/api/mol/11604547/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)Oc1ccccc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1
- InChIKey
- JRKMAFACFUAQOA-UHFFFAOYSA-N
- 分子式
- C23H27N5O4
- 平均分子量
- 437.5 g/mol
- 单同位素质量
- 437.20630436
COMPUTED
结构计算性质
- XLogP
- 2.1
- 极性表面积
- 105 Ų
- 氢键供体
- 1
- 氢键受体
- 7
- 可旋转键
- 8
- 重原子
- 32
- 形式电荷
- 0
- 复杂度
- 677
ALIASES
名称与别名
SCHEMBL937278JRKMAFACFUAQOA-UHFFFAOYSA-NAcetic Acid 2-{4-[6-(2-CYCLOPROPYLETHYLCARBAMOYL)PYRIDAZIN-3-YL]-PIPERAZINE-1-CARBONYL}PHENYL Ester
REACTIONS
