5-[4-methoxy-3-(methoxymethyl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 783856
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-23-13-16-12-15(9-10-17(16)24-2)19-20-18(21-22-19)11-8-14-6-4-3-5-7-14/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,20,21,22)
• InChIKey: PMALLKUFTYKKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-methoxy-3-(methoxymethyl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[4-methoxy-3-(methoxymethyl)phenyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[4-methoxy-3-(methoxymethyl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.859329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.042945
• LogD (pH = 7.4): 4.0288286
• Log P: 4.043232
• Molar Refractivity: 105.9987 cm^3
• Polarizability: 36.53077 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -4.84
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7