1-benzyl-5-(furan-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 743201
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c(n(nc1C1COCC1)Cc1ccccc1)c1cocc1
• Canonical SMILES: c1ccc(cc1)Cn1nc(nc1c1ccoc1)C1CCOC1
• InChI: InChI=1S/C17H17N3O2/c1-2-4-13(5-3-1)10-20-17(15-7-9-22-12-15)18-16(19-20)14-6-8-21-11-14/h1-5,7,9,12,14H,6,8,10-11H2
• InChIKey: AWJWFOBZXTVTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(furan-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-(furan-3-yl)-3-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-(3-furyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1722426
• LogD (pH = 7.4): 3.1722608
• Log P: 3.172261
• Molar Refractivity: 104.9832 cm^3
• Polarizability: 31.997011 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.52
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4