 |
| Ligand Name:
5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| HET ID: B7Q |
PubChem:
133054010
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: ClCC(=O)N1CCC(CC1)n1ncc(c1)c1[nH]c2c(C#N)cnn2c(=O)c1C(C)C |
| Standard InChI: InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3 |
| Molecular Formula: C20H22ClN7O2 |
Mol. Weight: 427.8874 |
Heavy Atoms: 30 |
| Charge: 0 |
Is Chiral: False |
logP: 2.22138 |
| HBD: 1 |
HBA: 8 |
TPSA: 112.08 |
| #Bonds: 34 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.47368422 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |