5-(2,3-dihydro-1-benzofuran-7-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 752478
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c2OCCc2ccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1cccc2c1OCC2
• InChI: InChI=1S/C18H17N3O/c1-2-5-13(6-3-1)9-10-16-19-18(21-20-16)15-8-4-7-14-11-12-22-17(14)15/h1-8H,9-12H2,(H,19,20,21)
• InChIKey: ARDWKXUNNJUVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-7-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-(2,3-dihydro-1-benzofuran-7-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.061008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.261868
• LogD (pH = 7.4): 4.1799855
• Log P: 4.2630715
• Molar Refractivity: 97.7412 cm^3
• Polarizability: 33.210533 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -4.91
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4