4-{1-butyl-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 635138
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(n(nc2C)CCCC)NC(=O)C1
• Canonical SMILES: CCCCn1nc(c2c1NC(=O)CC2c1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C22H27N5O2/c1-5-6-12-26-21-19(14(2)24-26)17(13-18(28)23-21)20-15(3)25(4)27(22(20)29)16-10-8-7-9-11-16/h7-11,17H,5-6,12-13H2,1-4H3,(H,23,28)
• InChIKey: IKCDWXFJTNJCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-butyl-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{1-butyl-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 1-butyl-4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0372674
• LogD (pH = 7.4): 2.0377111
• Log P: 2.0377173
• Molar Refractivity: 125.126 cm^3
• Polarizability: 42.34194 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.94
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 5