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

• ChemBase ID: 357142
• Molecular Formular: C12H15N7O2
• Molecular Mass: 289.2932
• Monoisotopic Mass: 289.12872276
• SMILES: c12c(NC(=O)CC2c2ncnn2CC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ncnn1CC
• InChI: InChI=1S/C12H15N7O2/c1-3-19-11(14-5-15-19)6-4-7(20)16-10-8(6)9(17-18-10)12(21)13-2/h5-6H,3-4H2,1-2H3,(H,13,21)(H2,16,17,18,20)
• InChIKey: NTVCCBKVFYUKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7247996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.99177355
• LogD (pH = 7.4): -1.1525052
• Log P: -0.98919034
• Molar Refractivity: 87.6507 cm^3
• Polarizability: 27.091621 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -1.52
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 3