3-methoxy-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 830619
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1(c(=O)c(ccc1)OC)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: COc1cccn(c1=O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H15N3O2/c1-21-15-7-3-9-18(16(15)20)12-13-5-2-6-14(11-13)19-10-4-8-17-19/h2-11H,12H2,1H3
• InChIKey: UNIYGDTWMXJQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyridin-2-one
• Synonyms: 3-methoxy-1-[3-(1H-pyrazol-1-yl)benzyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -2.55
• Polar Surface Area: 49.05 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9167756
• LogD (pH = 7.4): 1.916832
• Log P: 1.9168327
• Molar Refractivity: 82.6349 cm^3
• Polarizability: 30.980349 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4