4-(2,1,3-benzoxadiazol-5-yl)-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 736134
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c12c(C(c3cc4c(non4)cc3)CC(=O)N2)cnn1Cc1ccccc1
• Canonical SMILES: O=C1CC(c2ccc3c(c2)non3)c2c(N1)n(nc2)Cc1ccccc1
• InChI: InChI=1S/C19H15N5O2/c25-18-9-14(13-6-7-16-17(8-13)23-26-22-16)15-10-20-24(19(15)21-18)11-12-4-2-1-3-5-12/h1-8,10,14H,9,11H2,(H,21,25)
• InChIKey: YYZCCIAIUUFGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-5-yl)-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-5-yl)-1-benzyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2,1,3-benzoxadiazol-5-yl)-1-benzyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.529042
• LogD (pH = 7.4): 2.5290875
• Log P: 2.5290887
• Molar Refractivity: 107.6756 cm^3
• Polarizability: 36.715763 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.08
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3