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

• ChemBase ID: 509796
• Molecular Formular: C25H26N6O
• Molecular Mass: 426.51354
• Monoisotopic Mass: 426.21680948
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)C)NCc1ccccc1
• InChI: InChI=1S/C25H26N6O/c1-17-22(28-21-11-7-6-10-20(21)27-17)16-31-13-12-23-19(15-31)24(29-30(23)2)25(32)26-14-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,26,32)
• InChIKey: BHBYIXLUUURKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7798841
• LogD (pH = 7.4): 2.497433
• Log P: 2.5214784
• Molar Refractivity: 135.0916 cm^3
• Polarizability: 48.348103 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -5.58
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5