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

• ChemBase ID: 759438
• Molecular Formular: C14H16ClN5O3
• Molecular Mass: 337.76154
• Monoisotopic Mass: 337.09416708
• SMILES: c12c(C(c3c(n(nc3C)C)Cl)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2c(N1)n(CC(=O)O)nc2C)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H16ClN5O3/c1-6-11(13(15)19(3)17-6)8-4-9(21)16-14-12(8)7(2)18-20(14)5-10(22)23/h8H,4-5H2,1-3H3,(H,16,21)(H,22,23)
• InChIKey: PHWTWFKCDACLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC Traditional name: [4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• Synonyms: [4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-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: 3.3932433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.25268
• LogD (pH = 7.4): -3.4863806
• Log P: -0.42552716
• Molar Refractivity: 105.9631 cm^3
• Polarizability: 31.110147 Å^3
• Polar Surface Area: 102.04 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: 0.28
• LOG S: -3.21
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 3