N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 227422
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(c2cc([nH]n2)C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C)C
• InChI: InChI=1S/C20H30N6O/c1-13-19(14(2)25(3)24-13)16-11-17(23-22-16)20(27)21-12-15-7-6-10-26-9-5-4-8-18(15)26/h11,15,18H,4-10,12H2,1-3H3,(H,21,27)(H,22,23)/t15-,18+/m0/s1
• InChIKey: KJBYJLKQYRFYSL-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(trimethylpyrazol-4-yl)-2H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164283332
• PubChem CID: 71754550

CALCULATED PROPERTIES

• Acid pKa: 8.813201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8646847
• LogD (pH = 7.4): -0.5376282
• Log P: 0.6186293
• Molar Refractivity: 118.9893 cm^3
• Polarizability: 41.51121 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds