N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 226595
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O/c1-24-20(14-18(23-24)16-8-3-2-4-9-16)21(26)22-15-17-10-7-13-25-12-6-5-11-19(17)25/h2-4,8-9,14,17,19H,5-7,10-13,15H2,1H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: MEZKDHDTJXXNNN-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-5-phenylpyrazole-3-carboxamide

Database IDs

• PubChem SID: 164282505
• PubChem CID: 71753755

CALCULATED PROPERTIES

• Acid pKa: 14.67555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5016472
• LogD (pH = 7.4): 0.82871693
• Log P: 2.867596
• Molar Refractivity: 115.5607 cm^3
• Polarizability: 41.19109 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds