5-cyclobutyl-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 476107
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c([nH]nc1CCc1ccccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H17N3/c1-2-5-11(6-3-1)9-10-13-15-14(17-16-13)12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,15,16,17)
• InChIKey: ABWUAPIVRHEBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclobutyl-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-cyclobutyl-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.511929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7187822
• LogD (pH = 7.4): 3.719032
• Log P: 3.7193654
• Molar Refractivity: 69.3077 cm^3
• Polarizability: 25.935331 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.21
• LOG S: -3.6
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4