3-{[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine

• ChemBase ID: 535425
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: n1(c(nnc1)Cc1cnccc1)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C16H16N4/c1-13(15-7-3-2-4-8-15)20-12-18-19-16(20)10-14-6-5-9-17-11-14/h2-9,11-13H,10H2,1H3
• InChIKey: NASBITKROFLXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8414935
• LogD (pH = 7.4): 1.9962797
• Log P: 1.9987805
• Molar Refractivity: 80.1628 cm^3
• Polarizability: 29.921331 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -1.67
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4