1-[(3-fluorophenyl)methyl]-4-(6-methoxypyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 515655
• Molecular Formular: C19H17FN4O2
• Molecular Mass: 352.3622832
• Monoisotopic Mass: 352.13355402
• SMILES: c12c(C(CC(=O)N2)c2cnc(cc2)OC)cnn1Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1cnn2Cc1cccc(c1)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-18-6-5-13(9-21-18)15-8-17(25)23-19-16(15)10-22-24(19)11-12-3-2-4-14(20)7-12/h2-7,9-10,15H,8,11H2,1H3,(H,23,25)
• InChIKey: ZNFUWTZJQUVHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(6-methoxypyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(6-methoxypyridin-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-(3-fluorobenzyl)-4-(6-methoxypyridin-3-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.540188
• LogD (pH = 7.4): 2.5408726
• Log P: 2.5408819
• Molar Refractivity: 106.435 cm^3
• Polarizability: 35.391773 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.0
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4