4-[3-(oxan-4-yl)-5-(2-oxoimidazolidin-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase ID: 621024
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nc(nn1c1ccc(C#N)cc1)C1CCOCC1)C1NC(=O)NC1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1C1CNC(=O)N1)C1CCOCC1
• InChI: InChI=1S/C17H18N6O2/c18-9-11-1-3-13(4-2-11)23-16(14-10-19-17(24)20-14)21-15(22-23)12-5-7-25-8-6-12/h1-4,12,14H,5-8,10H2,(H2,19,20,24)
• InChIKey: KDOQBYJQYAQMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxan-4-yl)-5-(2-oxoimidazolidin-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile
• IUPAC Traditional name: 4-[3-(oxan-4-yl)-5-(2-oxoimidazolidin-4-yl)-1,2,4-triazol-1-yl]benzonitrile
• Synonyms: 4-[5-(2-oxoimidazolidin-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.167271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1367266
• LogD (pH = 7.4): 1.1367282
• Log P: 1.1367351
• Molar Refractivity: 91.2844 cm^3
• Polarizability: 34.613228 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.27
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 3