N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 227948
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: n1n(c(c(c1C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H34N4O/c1-4-24-16(3)18(15(2)22-24)10-11-20(25)21-14-17-8-7-13-23-12-6-5-9-19(17)23/h17,19H,4-14H2,1-3H3,(H,21,25)/t17-,19+/m0/s1
• InChIKey: FGZPHACICUZMAI-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide

Database IDs

• PubChem SID: 164283858
• PubChem CID: 71755068

CALCULATED PROPERTIES

• Acid pKa: 15.988878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3485935
• LogD (pH = 7.4): -0.026679942
• Log P: 2.0269926
• Molar Refractivity: 114.0612 cm^3
• Polarizability: 39.47795 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds