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

• ChemBase ID: 580029
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-4-6-15(7-12)11-23-17(9-14(3)22-23)21-19(25)16-8-13(2)20-18(24)10-16/h4-10H,11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: VYNXVWHSZKRFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.462004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9741534
• LogD (pH = 7.4): 1.9746658
• Log P: 1.9747062
• Molar Refractivity: 110.5429 cm^3
• Polarizability: 36.1043 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: 1.76
• LOG S: -3.16
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4