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

• ChemBase ID: 565343
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: c12c(NC(=O)CC2c2ccc(n3ncnc3)cc2)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)n2cncn2)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C18H14N6O2/c25-15-8-13(11-3-5-12(6-4-11)24-10-19-9-20-24)16-17(14-2-1-7-26-14)22-23-18(16)21-15/h1-7,9-10,13H,8H2,(H2,21,22,23,25)
• InChIKey: LFHMFJLDHQTLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.492309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8233922
• LogD (pH = 7.4): 1.8201255
• Log P: 1.8235381
• Molar Refractivity: 96.4611 cm^3
• Polarizability: 36.74079 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.09
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 3