3-benzyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole

• ChemBase ID: 689160
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2noc(c2)CC(C)C)nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: CC(Cc1onc(c1)c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H18N4O/c1-11(2)8-13-10-14(20-21-13)16-17-15(18-19-16)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: QGSWNWBQZNFVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-(5-isobutylisoxazol-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.902721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2335835
• LogD (pH = 7.4): 4.1203957
• Log P: 4.235254
• Molar Refractivity: 93.2607 cm^3
• Polarizability: 31.164286 Å^3
• Polar Surface Area: 67.6 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: 3.76
• LOG S: -4.47
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5