(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
Formula:C27H22N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide |
| MolecularFormula | C27H22N6O2 |
| Smiles | N#C/C(/C(NCCCn1cncc1)=O)=C\c1cn(-c2ccccc2)nc1-c1cc(cccc2)c2o1 |
| InChI | InChI=1S/C27H22N6O2/c28-17-21(27(34)30-11-6-13-32-14-12-29-19-32)15-22-18-33(23-8-2-1-3-9-23)31-26(22)25-16-20-7-4-5-10-24(20)35-25/h1-5,7-10,12,14-16,18-19H,6,11,13H2,(H,30,34) |
| InChIK | AWBMINUBCZORNW-UHFFFAOYSA-N |
| TotalMolweight | 462.512 |
| Molweight | 462.512 |
| MonoisotopicMass | 462.180424 |
| CLogP | 2.8333 |
| CLogS | -4.312 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 369.66 |
| Relative PSA | 0.23765 |
| PolarSurfaceArea | 101.67 |
| Druglikeness | 2.9622 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide | 2 - (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
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