3-(furan-2-yl)-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 762278
• Molecular Formular: C17H14N6O3S
• Molecular Mass: 382.39646
• Monoisotopic Mass: 382.08480934
• SMILES: c12c(NC(=O)CC2c2oc(Sc3n(cnn3)C)cc2)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2ccc(o2)Sc2nncn2C)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C17H14N6O3S/c1-23-8-18-22-17(23)27-13-5-4-10(26-13)9-7-12(24)19-16-14(9)15(20-21-16)11-3-2-6-25-11/h2-6,8-9H,7H2,1H3,(H2,19,20,21,24)
• InChIKey: APTFAYMUTCERQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-(furan-2-yl)-4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-(2-furyl)-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.474369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5134596
• LogD (pH = 7.4): 1.5100214
• Log P: 1.513577
• Molar Refractivity: 100.8716 cm^3
• Polarizability: 37.83369 Å^3
• Polar Surface Area: 114.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -3.38
• Polar Surface Area: 114.77 Å^2
• Rotatable Bonds: 4