1-(2-methylpropyl)-5-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 663263
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c(=O)cc1)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc(=O)[nH]c1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)8-21-13-5-6-20(9-12(13)15(19-21)17(24)25)16(23)11-3-4-14(22)18-7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,22)(H,24,25)
• InChIKey: CAVLWBPSRQWYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)-5-(6-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-isobutyl-5-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.077667
• LogD (pH = 7.4): -3.1933823
• Log P: 0.26358303
• Molar Refractivity: 103.102 cm^3
• Polarizability: 33.900936 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -2.39
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 4