Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看![N-(4-(3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazol-3-ylmethyl)indole-2-carboxamide 分子结构式](/api/mol/22439200/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)c2cc3ccccc3[nH]2)s1
- InChIKey
- HPCHLJIFFWDYBI-UHFFFAOYSA-N
- 分子式
- C26H22ClN5O2S
- 平均分子量
- 504 g/mol
- 单同位素质量
- 503.1182738
COMPUTED
结构计算性质
- XLogP
- 5.6
- 极性表面积
- 121 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 7
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 774
ALIASES
名称与别名
SCHEMBL8689888HPCHLJIFFWDYBI-UHFFFAOYSA-NN-(4-(3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazol-3-ylmethyl)-indole-2-carboxamideN-(4-(3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl)-5-methyl[1,2,4]triazol-3-ylmethyl)indole-2-carboxamide
REACTIONS
