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

• ChemBase ID: 844900
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H18N4O2/c1-13(20-18(24)14-8-9-17(23)21(2)12-14)15-6-3-4-7-16(15)22-11-5-10-19-22/h3-13H,1-2H3,(H,20,24)
• InChIKey: MCWXOVYMBFQNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3191346
• LogD (pH = 7.4): 1.3191912
• Log P: 1.3191919
• Molar Refractivity: 93.0532 cm^3
• Polarizability: 35.17987 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.79
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 4