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

• ChemBase ID: 379582
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12c(C(c3cn(nc3)c3c(C)cccc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2cnn(c2)c2ccccc2C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C19H19N5O3/c1-11-5-3-4-6-15(11)23-9-13(8-20-23)14-7-16(25)21-19-18(14)12(2)22-24(19)10-17(26)27/h3-6,8-9,14H,7,10H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: TWLFWXDYONFMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4357934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48377812
• LogD (pH = 7.4): -1.7544707
• Log P: 1.3591133
• Molar Refractivity: 111.0652 cm^3
• Polarizability: 37.54226 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -3.21
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 4