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

• ChemBase ID: 755446
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc(=O)c(c[nH]1)OC)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H16N4O3/c1-8-4-9(17(2)16-8)6-15-13(19)10-5-11(18)12(20-3)7-14-10/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: ZNFJEAHPESXJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.61309737
• LogD (pH = 7.4): -0.6175987
• Log P: -0.6121809
• Molar Refractivity: 86.3442 cm^3
• Polarizability: 27.353382 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.8
• LOG S: -0.99
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 4