6-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 417692
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: CC(C(n1nccc1NC(=O)c1cc(C)[nH]c(=O)c1)C)C
• InChI: InChI=1S/C15H20N4O2/c1-9(2)11(4)19-13(5-6-16-19)18-15(21)12-7-10(3)17-14(20)8-12/h5-9,11H,1-4H3,(H,17,20)(H,18,21)
• InChIKey: YTYJEUPRBWDEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.462217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2662488
• LogD (pH = 7.4): 1.2662854
• Log P: 1.2663196
• Molar Refractivity: 94.4606 cm^3
• Polarizability: 30.36564 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.15
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4