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

• ChemBase ID: 729246
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c12c(NC(=O)CC2c2n[nH]c(c2)C(C)(C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H20N6O2/c1-15(2,3)9-6-8(18-19-9)7-5-10(22)17-13-11(7)12(20-21-13)14(23)16-4/h6-7H,5H2,1-4H3,(H,16,23)(H,18,19)(H2,17,20,21,22)
• InChIKey: HNJHHFHKRWULAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.736643
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.68760854
• LogD (pH = 7.4): 0.5305286
• Log P: 0.69020814
• Molar Refractivity: 87.2062 cm^3
• Polarizability: 31.571928 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.28
• LOG S: -3.06
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 3