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

• ChemBase ID: 664233
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(C(c3cc(c(OC(C)C)cc3)CO)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)C1CC(=O)Nc2c1c(C)n[nH]2
• InChI: InChI=1S/C17H21N3O3/c1-9(2)23-14-5-4-11(6-12(14)8-21)13-7-15(22)18-17-16(13)10(3)19-20-17/h4-6,9,13,21H,7-8H2,1-3H3,(H2,18,19,20,22)
• InChIKey: LTUXNISVIFPSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-3-methyl-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.976524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3099849
• LogD (pH = 7.4): 1.3106295
• Log P: 1.310649
• Molar Refractivity: 88.8082 cm^3
• Polarizability: 33.153175 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -2.63
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4