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

• ChemBase ID: 443069
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(nc(n1)CCc1ccccc1)COC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(OCc1nc(nn1c1ccc2c(c1)OCO2)CCc1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-15(2)25-13-21-22-20(11-8-16-6-4-3-5-7-16)23-24(21)17-9-10-18-19(12-17)27-14-26-18/h3-7,9-10,12,15H,8,11,13-14H2,1-2H3
• InChIKey: JTRJTAMQWQHDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.488892
• LogD (pH = 7.4): 4.488899
• Log P: 4.488899
• Molar Refractivity: 103.3695 cm^3
• Polarizability: 40.158752 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: 4.61
• LOG S: -5.8
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7