2-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile

• ChemBase ID: 794490
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(C(c3c(C#N)cccc3)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1NC(=O)CC2c1ccccc1C#N)CC
• InChI: InChI=1S/C18H20N4O/c1-3-13(4-2)22-18-16(11-20-22)15(9-17(23)21-18)14-8-6-5-7-12(14)10-19/h5-8,11,13,15H,3-4,9H2,1-2H3,(H,21,23)
• InChIKey: NPXXYTGVDDRCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile
• IUPAC Traditional name: 2-[6-oxo-1-(pentan-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile
• Synonyms: 2-[1-(1-ethylpropyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.237613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1290689
• LogD (pH = 7.4): 3.1291158
• Log P: 3.129117
• Molar Refractivity: 100.9232 cm^3
• Polarizability: 33.675903 Å^3
• Polar Surface Area: 70.71 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: 2.62
• LOG S: -3.95
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 4