4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 817160
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c12c(NC(=O)CC2CCn2nc(cc2C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CCn1nc(cc1C)C)CC(=O)N2
• InChI: InChI=1S/C15H20N6O2/c1-8-6-9(2)21(20-8)5-4-10-7-11(22)17-14-12(10)13(18-19-14)15(23)16-3/h6,10H,4-5,7H2,1-3H3,(H,16,23)(H2,17,18,19,22)
• InChIKey: MIFKJJFAXKPCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7925053
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.08941871
• LogD (pH = 7.4): -0.22765318
• Log P: -0.08421588
• Molar Refractivity: 98.2493 cm^3
• Polarizability: 31.42289 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.35
• LOG S: -2.52
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 4