5-(2,3-dimethoxyphenyl)-3-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 320326
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c(n(nc1C1COCC1)CCc1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(nn1CCc1ccccc1)C1COCC1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-10-6-9-18(20(19)27-2)22-23-21(17-12-14-28-15-17)24-25(22)13-11-16-7-4-3-5-8-16/h3-10,17H,11-15H2,1-2H3
• InChIKey: SYGVYRSSVPJOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8744044
• LogD (pH = 7.4): 3.8744233
• Log P: 3.8744237
• Molar Refractivity: 130.1512 cm^3
• Polarizability: 41.931534 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.6
• LOG S: -5.04
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7