4-(2,1,3-benzoxadiazol-4-yl)-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 795010
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c12c(n[nH]c2C(C)C)NC(=O)CC1c1c2c(non2)ccc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cccc2c1non2)C(C)C
• InChI: InChI=1S/C15H15N5O2/c1-7(2)13-12-9(6-11(21)16-15(12)18-17-13)8-4-3-5-10-14(8)20-22-19-10/h3-5,7,9H,6H2,1-2H3,(H2,16,17,18,21)
• InChIKey: GXTGZBNHKPEPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-4-yl)-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-4-yl)-3-isopropyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2,1,3-benzoxadiazol-4-yl)-3-isopropyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2731304
• LogD (pH = 7.4): 2.2731302
• Log P: 2.2731626
• Molar Refractivity: 83.0525 cm^3
• Polarizability: 30.821663 Å^3
• Polar Surface Area: 96.7 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: 2.55
• LOG S: -3.54
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2