3-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid

• ChemBase ID: 781598
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(ncc2c1nccc2)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1n1ncc2c1nccc2)C(=O)O
• InChI: InChI=1S/C14H11N3O2/c1-9-7-10(14(18)19)4-5-12(9)17-13-11(8-16-17)3-2-6-15-13/h2-8H,1H3,(H,18,19)
• InChIKey: QUKGHAGSCRSCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• IUPAC Traditional name: 3-methyl-4-{pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• Synonyms: 3-methyl-4-(1H-pyrazolo[3,4-b]pyridin-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.553361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4066414
• LogD (pH = 7.4): -0.3666608
• Log P: 2.3987362
• Molar Refractivity: 70.8405 cm^3
• Polarizability: 27.437332 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.41
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2