2-[4-(3,5-dimethyl-1-benzofuran-2-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase ID: 739347
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c12c(C(c3c(c4c(o3)ccc(c4)C)C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1Nc2n(CC(=O)O)nc(c2C(C1)c1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C19H19N3O4/c1-9-4-5-14-12(6-9)10(2)18(26-14)13-7-15(23)20-19-17(13)11(3)21-22(19)8-16(24)25/h4-6,13H,7-8H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: ODYRISJGACRMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dimethyl-1-benzofuran-2-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC Traditional name: [4-(3,5-dimethyl-1-benzofuran-2-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• Synonyms: [4-(3,5-dimethyl-1-benzofuran-2-yl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0600095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.621961
• LogD (pH = 7.4): -1.0426352
• Log P: 1.9489856
• Molar Refractivity: 106.5403 cm^3
• Polarizability: 36.596786 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -4.13
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 3