4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 468945
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(NC(=O)CC1c1c(cc3c(c1)OCCCO3)OC)n[nH]c2
• Canonical SMILES: COc1cc2OCCCOc2cc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C16H17N3O4/c1-21-12-7-14-13(22-3-2-4-23-14)5-10(12)9-6-15(20)18-16-11(9)8-17-19-16/h5,7-9H,2-4,6H2,1H3,(H2,17,18,19,20)
• InChIKey: LZXDZQQTNVZWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2514906
• LogD (pH = 7.4): 1.2514721
• Log P: 1.2515044
• Molar Refractivity: 85.1164 cm^3
• Polarizability: 31.446497 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -2.7
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 2