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

• ChemBase ID: 461827
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c12c(c(nn1C1CCCCC1)O)C(Cn1c(=O)oc3c1cccc3)CC(=O)N2
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C20H22N4O4/c25-16-10-12(11-23-14-8-4-5-9-15(14)28-20(23)27)17-18(21-16)24(22-19(17)26)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,21,25)(H,22,26)
• InChIKey: MOXBPRJJEKLVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6526814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7635112
• LogD (pH = 7.4): 2.5788474
• Log P: 2.7664967
• Molar Refractivity: 113.1703 cm^3
• Polarizability: 38.45206 Å^3
• Polar Surface Area: 96.69 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: 1.79
• LOG S: -3.52
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 3