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

• ChemBase ID: 421871
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c12c(c(nn1C1CCCCC1)C)C(c1c(nc[nH]1)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2[nH]cnc2C)c2c(N1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C17H23N5O/c1-10-15-13(16-11(2)18-9-19-16)8-14(23)20-17(15)22(21-10)12-6-4-3-5-7-12/h9,12-13H,3-8H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: OLLVPRLWEPXFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45283473
• LogD (pH = 7.4): 1.1887174
• Log P: 1.2401812
• Molar Refractivity: 100.0927 cm^3
• Polarizability: 33.314426 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.76
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2