1-{4-[3-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one
Chemical Structure Depiction of
1-{4-[3-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one
1-{4-[3-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one
Compound characteristics
| Compound ID: | T002-0877 |
| Compound Name: | 1-{4-[3-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl}but-2-yn-1-one |
| Molecular Weight: | 366.42 |
| Molecular Formula: | C20 H22 N4 O3 |
| Smiles: | CC#CC(N1CCCN(CC1)C(c1c[nH]nc1c1ccc(cc1)OC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.9183 |
| logD: | 1.9183 |
| logSw: | -2.5834 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.152 |
| InChI Key: | MDXLIUHPCXVWMZ-UHFFFAOYSA-N |