4-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 547028
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c12c(C(c3nc4c([nH]3)cccc4)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(c2nc3c([nH]2)cccc3)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C18H15N5O2/c24-16-8-12(17-20-14-5-1-2-6-15(14)21-17)13-9-19-23(18(13)22-16)10-11-4-3-7-25-11/h1-7,9,12H,8,10H2,(H,20,21)(H,22,24)
• InChIKey: FYGHMMMYAUUUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-1-(furan-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1H-benzimidazol-2-yl)-1-(2-furylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.622238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4785055
• LogD (pH = 7.4): 1.644492
• Log P: 1.6471486
• Molar Refractivity: 102.3515 cm^3
• Polarizability: 35.256645 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.92
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3