6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 544504
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1c(c2cc(=O)[nH]c(c2)C)[nH]nc1CCc1ccccc1
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-11-9-13(10-15(21)17-11)16-18-14(19-20-16)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: KUBQIKCSBLCBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5995755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5847228
• LogD (pH = 7.4): 1.4653504
• Log P: 2.829212
• Molar Refractivity: 84.5274 cm^3
• Polarizability: 30.493864 Å^3
• Polar Surface Area: 70.67 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: 2.0
• LOG S: -2.95
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4