4-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 702772
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c12c(NC(=O)CC2c2c(c3c(o2)ccc(c3)C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H18N4O3/c1-8-4-5-12-10(6-8)9(2)16(25-12)11-7-13(23)20-17-14(11)15(21-22-17)18(24)19-3/h4-6,11H,7H2,1-3H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: ZDDSIAKYDGMNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: 4-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7328053
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.816625
• LogD (pH = 7.4): 1.6582482
• Log P: 1.8190972
• Molar Refractivity: 94.2513 cm^3
• Polarizability: 35.319527 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.33
• LOG S: -4.0
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 2