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

• ChemBase ID: 380237
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12n(nc(c1C(CC(=O)N2)CCn1nc(cc1C)C)C)CC(=O)O
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C16H21N5O3/c1-9-6-10(2)20(18-9)5-4-12-7-13(22)17-16-15(12)11(3)19-21(16)8-14(23)24/h6,12H,4-5,7-8H2,1-3H3,(H,17,22)(H,23,24)
• InChIKey: BTNKHPWQOOJNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7557344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8413446
• LogD (pH = 7.4): -3.1972065
• Log P: -0.56619084
• Molar Refractivity: 110.5383 cm^3
• Polarizability: 32.70754 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.0
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 5