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

• ChemBase ID: 612607
• Molecular Formular: C15H13N5O3S
• Molecular Mass: 343.36042
• Monoisotopic Mass: 343.0739103
• SMILES: c12c(C(c3c4nsnc4ccc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2cccc3c2nsn3)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C15H13N5O3S/c1-7-13-9(8-3-2-4-10-14(8)19-24-18-10)5-11(21)16-15(13)20(17-7)6-12(22)23/h2-4,9H,5-6H2,1H3,(H,16,21)(H,22,23)
• InChIKey: AKEHUYHOEAEBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -2.83

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6058943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.73270255
• LogD (pH = 7.4): -2.1509619
• Log P: 0.9852102
• Molar Refractivity: 98.1447 cm^3
• Polarizability: 33.22653 Å^3
• Polar Surface Area: 110.0 Å^2