2-(3,5-dimethyl-1H-pyrazol-1-yl)-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]ethan-1-one
Chemical Structure Depiction of
2-(3,5-dimethyl-1H-pyrazol-1-yl)-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]ethan-1-one
2-(3,5-dimethyl-1H-pyrazol-1-yl)-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]ethan-1-one
Compound characteristics
| Compound ID: | SA12-0890 |
| Compound Name: | 2-(3,5-dimethyl-1H-pyrazol-1-yl)-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]ethan-1-one |
| Molecular Weight: | 376.46 |
| Molecular Formula: | C21 H24 N6 O |
| Smiles: | Cc1cc(C)n(CC(N2[C@H]3CC[C@@H]2Cn2c(C3)nnc2c2ccccc2)=O)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.5152 |
| logD: | 0.5152 |
| logSw: | -1.7513 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 54.004 |
| InChI Key: | FWORJGVPITVBPM-UHFFFAOYSA-N |