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

• ChemBase ID: 582922
• Molecular Formular: C16H13F2N3O5
• Molecular Mass: 365.2883264
• Monoisotopic Mass: 365.08232697
• SMILES: c12c(c(nn1CC(=O)O)C)C(c1cc3OC(Oc3cc1)(F)F)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OC(O3)(F)F)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C16H13F2N3O5/c1-7-14-9(5-12(22)19-15(14)21(20-7)6-13(23)24)8-2-3-10-11(4-8)26-16(17,18)25-10/h2-4,9H,5-6H2,1H3,(H,19,22)(H,23,24)
• InChIKey: LOBKOJTXQXCVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC Traditional name: [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• Synonyms: [4-(2,2-difluoro-1,3-benzodioxol-5-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: 3.2992957
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21849972
• LogD (pH = 7.4): -1.3692867
• Log P: 1.7282431
• Molar Refractivity: 91.4991 cm^3
• Polarizability: 30.953222 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.8
• LOG S: -2.79
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 3