N-(3-methoxypropyl)-1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 514988
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C22H28N6O2/c1-15-19(25-18-8-5-4-7-17(18)24-15)14-28-11-9-20-16(13-28)21(26-27(20)2)22(29)23-10-6-12-30-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,23,29)
• InChIKey: VPXYQQUVCAAMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-1-methyl-5-[(3-methylquinoxalin-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-1-methyl-5-[(3-methyl-2-quinoxalinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.80998945
• Molar Refractivity: 126.3879 cm^3
• Polarizability: 44.958878 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.119747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.068324424
• LogD (pH = 7.4): 0.78593934

供应商提供(Chembridge)

• Log P: 1.16
• LOG S: -4.35
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1