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

• ChemBase ID: 741833
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc(c(nc2cc1)C)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C23H28N6O3/c1-14-15(2)26-19-12-16(6-7-18(19)25-14)23(31)29-10-8-20-17(13-29)21(27-28(20)3)22(30)24-9-5-11-32-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,24,30)
• InChIKey: XYVWUBYFNMSPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003624
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21640709
• LogD (pH = 7.4): 0.21648233
• Log P: 0.21648338
• Molar Refractivity: 131.8307 cm^3
• Polarizability: 46.28308 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -5.57
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5