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

• ChemBase ID: 645387
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1c([nH]nc1CCc1ccccc1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CCOc1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-3-7-15(8-4-1)11-12-17-19-18(21-20-17)13-14-22-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20,21)
• InChIKey: VMFRPAUSOIEHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.364136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.262354
• LogD (pH = 7.4): 4.2623844
• Log P: 4.262849
• Molar Refractivity: 87.969 cm^3
• Polarizability: 33.25607 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -4.52
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7