5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 612556
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(c2c(n[nH]1)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N5O/c1-19-18(24)17-14-12-22(10-7-15(14)20-21-17)11-13-5-4-9-23-8-3-2-6-16(13)23/h13,16H,2-12H2,1H3,(H,19,24)(H,20,21)/t13-,16+/m0/s1
• InChIKey: LRBVFFYVBRVJRV-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.661947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3378196
• LogD (pH = 7.4): -1.4159749
• Log P: 0.08665973
• Molar Refractivity: 96.855 cm^3
• Polarizability: 36.542946 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.17
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3