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

• ChemBase ID: 851646
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1OCCC1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)C1CCCO1)c1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-2-7-15(8-3-1)11-12-17-21-19(16-9-6-14-24-16)23(22-17)18-10-4-5-13-20-18/h1-5,7-8,10,13,16H,6,9,11-12,14H2
• InChIKey: SZQIDSFXIGZKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9838855
• LogD (pH = 7.4): 3.9839149
• Log P: 3.983915
• Molar Refractivity: 93.8781 cm^3
• Polarizability: 35.402447 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5