4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 336527
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c12c(NC(=O)CC1c1c(nc([nH]1)CC)C)n[nH]c2
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1c[nH]n2)C
• InChI: InChI=1S/C12H15N5O/c1-3-9-14-6(2)11(15-9)7-4-10(18)16-12-8(7)5-13-17-12/h5,7H,3-4H2,1-2H3,(H,14,15)(H2,13,16,17,18)
• InChIKey: IDZNNALZOKACAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50456
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7015263
• LogD (pH = 7.4): 0.3824795
• Log P: 0.51463157
• Molar Refractivity: 69.3988 cm^3
• Polarizability: 24.939064 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.35
• LOG S: -1.29
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 2