1-benzyl-3-(oxolan-3-yl)-5-(5-propyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 346023
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nc(nn1Cc1ccccc1)C1COCC1)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)c1nc(nn1Cc1ccccc1)C1COCC1
• InChI: InChI=1S/C19H22N4O2/c1-2-6-16-11-17(22-25-16)19-20-18(15-9-10-24-13-15)21-23(19)12-14-7-4-3-5-8-14/h3-5,7-8,11,15H,2,6,9-10,12-13H2,1H3
• InChIKey: ADBOIBIZOOJOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(oxolan-3-yl)-5-(5-propyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-3-(oxolan-3-yl)-5-(5-propyl-1,2-oxazol-3-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-(5-propylisoxazol-3-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9125836
• LogD (pH = 7.4): 3.9125857
• Log P: 3.9125857
• Molar Refractivity: 117.8145 cm^3
• Polarizability: 36.576115 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -4.03
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6