1-propyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 322815
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12c(NC(=O)CC1c1cc(n3nccc3)ccc1)n(nc2)CCC
• Canonical SMILES: CCCn1ncc2c1NC(=O)CC2c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H19N5O/c1-2-8-23-18-16(12-20-23)15(11-17(24)21-18)13-5-3-6-14(10-13)22-9-4-7-19-22/h3-7,9-10,12,15H,2,8,11H2,1H3,(H,21,24)
• InChIKey: OFLPBBGSVMQDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-propyl-4-[3-(pyrazol-1-yl)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-propyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.262669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4196332
• LogD (pH = 7.4): 2.41974
• Log P: 2.4197419
• Molar Refractivity: 104.6205 cm^3
• Polarizability: 35.238632 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.47
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4