2-methoxy-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase ID: 577887
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-21-15-11-13(9-10-17-15)16-18-14(19-20-16)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,18,19,20)
• InChIKey: JOAZZMZBBGZIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC Traditional name: 2-methoxy-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-methoxy-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.429385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6231327
• LogD (pH = 7.4): 3.5861282
• Log P: 3.6237924
• Molar Refractivity: 92.5882 cm^3
• Polarizability: 31.270779 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.22
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5