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

• ChemBase ID: 730884
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(c2noc(c2)C(C)C)nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C12H18N4O/c1-7(2)5-11-13-12(15-14-11)9-6-10(8(3)4)17-16-9/h6-8H,5H2,1-4H3,(H,13,14,15)
• InChIKey: IOVVEKCDUPRYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(5-isopropyl-1,2-oxazol-3-yl)-5-(2-methylpropyl)-2H-1,2,4-triazole
• Synonyms: 3-isobutyl-5-(5-isopropylisoxazol-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.059118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4578383
• LogD (pH = 7.4): 3.3755934
• Log P: 3.4590068
• Molar Refractivity: 77.6373 cm^3
• Polarizability: 25.260689 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -3.58
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4