5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 557240
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1c([nH]nc1CCc1ccccc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c1-2-4-13(5-3-1)6-9-17-19-18(21-20-17)11-22-14-7-8-15-16(10-14)24-12-23-15/h1-5,7-8,10H,6,9,11-12H2,(H,19,20,21)
• InChIKey: QISJOALDDWQWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6842804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7563896
• LogD (pH = 7.4): 3.5837207
• Log P: 3.7591672
• Molar Refractivity: 89.0365 cm^3
• Polarizability: 33.955734 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -4.34
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6