1-{4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one
Chemical Structure Depiction of
1-{4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one
1-{4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one
Compound characteristics
| Compound ID: | T002-0872 |
| Compound Name: | 1-{4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one |
| Molecular Weight: | 364.45 |
| Molecular Formula: | C21 H24 N4 O2 |
| Smiles: | CCc1ccc(cc1)c1cc(C(N2CCCN(CC2)C(C#CC)=O)=O)[nH]n1 |
| Stereo: | ACHIRAL |
| logP: | 3.5955 |
| logD: | 3.595 |
| logSw: | -3.6078 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 55.908 |
| InChI Key: | NFJVIHVYPSCETQ-UHFFFAOYSA-N |