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

• ChemBase ID: 614285
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c12c(C(c3n(ccn3)C(C)C)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: O=C1CC(c2nccn2C(C)C)c2c(N1)[nH]nc2C
• InChI: InChI=1S/C13H17N5O/c1-7(2)18-5-4-14-13(18)9-6-10(19)15-12-11(9)8(3)16-17-12/h4-5,7,9H,6H2,1-3H3,(H2,15,16,17,19)
• InChIKey: XLKCOZSJNRQTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.945357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14515884
• LogD (pH = 7.4): 0.43999735
• Log P: 0.4624538
• Molar Refractivity: 72.8319 cm^3
• Polarizability: 26.7658 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: 0.46
• LOG S: -1.48
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2