2-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 377339
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: c1(n(ccn1)Cc1ncccc1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1Cc1ccccn1)c1ccccc1
• InChI: InChI=1S/C17H17N3/c1-14(15-7-3-2-4-8-15)17-19-11-12-20(17)13-16-9-5-6-10-18-16/h2-12,14H,13H2,1H3
• InChIKey: WELOVAAXCLJQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.198281
• LogD (pH = 7.4): 3.088928
• Log P: 3.1671152
• Molar Refractivity: 79.5801 cm^3
• Polarizability: 30.823177 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -2.08
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4