1-[rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
Chemical Structure Depiction of
1-[rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
1-[rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | SA12-0917 |
| Compound Name: | 1-[rel-(6R,9S)-3-phenyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(1H-pyrazol-1-yl)ethan-1-one |
| Molecular Weight: | 348.41 |
| Molecular Formula: | C19 H20 N6 O |
| Smiles: | C1C[C@@H]2Cn3c(C[C@H]1N2C(Cn1cccn1)=O)nnc3c1ccccc1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.2896 |
| logD: | 0.2896 |
| logSw: | -1.3994 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 54.791 |
| InChI Key: | XWKODKMNQQQZOM-UHFFFAOYSA-N |