N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(furan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 228181
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccco1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4O2/c23-18(15-11-14(20-21-15)17-7-4-10-24-17)19-12-13-5-3-9-22-8-2-1-6-16(13)22/h4,7,10-11,13,16H,1-3,5-6,8-9,12H2,(H,19,23)(H,20,21)/t13-,16+/m0/s1
• InChIKey: YSVKCYCPZSDEBP-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284091
• PubChem CID: 71755297

CALCULATED PROPERTIES

• Acid pKa: 8.461562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5557665
• LogD (pH = 7.4): -0.23190835
• Log P: 0.6900892
• Molar Refractivity: 92.7356 cm^3
• Polarizability: 36.288296 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds