1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-4596 |
| Compound Name: | 1-[3-(pentylsulfanyl)-6-(3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 486.6 |
| Molecular Formula: | C26 H26 N6 O2 S |
| Smiles: | CCCCCSc1nc2c(c3ccccc3N(C(c3c[nH]nc3c3ccccc3)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.2175 |
| logD: | 5.2175 |
| logSw: | -5.0256 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 78.829 |
| InChI Key: | XBQZXKYUISHTJB-VWLOTQADSA-N |