5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 696808
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: n1c(n[nH]c1CCc1cc2c(OCO2)cc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O2/c1-2-4-14(5-3-1)7-10-18-20-19(22-21-18)11-8-15-6-9-16-17(12-15)24-13-23-16/h1-6,9,12H,7-8,10-11,13H2,(H,20,21,22)
• InChIKey: BNNBFWJYLDHBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.871735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.496547
• LogD (pH = 7.4): 4.4972315
• Log P: 4.497384
• Molar Refractivity: 92.3973 cm^3
• Polarizability: 34.95682 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -4.72
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6