3-{[6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 830011
• Molecular Formular: C18H14N4O3S
• Molecular Mass: 366.39376
• Monoisotopic Mass: 366.07866133
• SMILES: c12c(c(n[nH]2)c2sccc2)C(Cn2c(=O)oc3c2cccc3)CC(=O)N1
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C18H14N4O3S/c23-14-8-10(9-22-11-4-1-2-5-12(11)25-18(22)24)15-16(13-6-3-7-26-13)20-21-17(15)19-14/h1-7,10H,8-9H2,(H2,19,20,21,23)
• InChIKey: GUJCENCGZQINSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{[6-oxo-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-1,3-benzoxazol-2-one
• Synonyms: 4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-3-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.880252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.362687
• LogD (pH = 7.4): 2.3490927
• Log P: 2.3628817
• Molar Refractivity: 96.2998 cm^3
• Polarizability: 37.185387 Å^3
• Polar Surface Area: 87.32 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: 2.92
• LOG S: -4.37
• Polar Surface Area: 92.92 Å^2
• Rotatable Bonds: 3