rel-(8aR,12aS)-1-acetyl-4-(1-ethyl-1H-pyrazole-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-acetyl-4-(1-ethyl-1H-pyrazole-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-acetyl-4-(1-ethyl-1H-pyrazole-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0401 |
| Compound Name: | rel-(8aR,12aS)-1-acetyl-4-(1-ethyl-1H-pyrazole-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 375.47 |
| Molecular Formula: | C19 H29 N5 O3 |
| Smiles: | CCn1ccc(C(N2CCNC([C@H]3CCCC[C@H]3N(CC2)C(C)=O)=O)=O)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | -0.2644 |
| logD: | -0.2644 |
| logSw: | -1.9219 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.089 |
| InChI Key: | QPEBCVUDSGYKFL-WBVHZDCISA-N |