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

• ChemBase ID: 315853
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)c1nc(nn1CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-13-18(14-19(26)22-15)21-23-20(17-8-11-27-12-9-17)24-25(21)10-7-16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3,(H,22,26)
• InChIKey: CLDWDZOLDCAXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9428325
• LogD (pH = 7.4): 2.9428017
• Log P: 2.9428349
• Molar Refractivity: 118.5388 cm^3
• Polarizability: 39.58593 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.66
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5