2-[4-(5-methyl-4-phenyl-1H-imidazol-1-yl)butyl]pyridine

• ChemBase ID: 340048
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: n1c(c(n(c1)CCCCc1ncccc1)C)c1ccccc1
• Canonical SMILES: Cc1n(CCCCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-16-19(17-9-3-2-4-10-17)21-15-22(16)14-8-6-12-18-11-5-7-13-20-18/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3
• InChIKey: HMBZSTSULMQUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methyl-4-phenyl-1H-imidazol-1-yl)butyl]pyridine
• IUPAC Traditional name: 2-[4-(5-methyl-4-phenylimidazol-1-yl)butyl]pyridine
• Synonyms: 2-[4-(5-methyl-4-phenyl-1H-imidazol-1-yl)butyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8634605
• LogD (pH = 7.4): 3.8327441
• Log P: 3.869604
• Molar Refractivity: 89.8123 cm^3
• Polarizability: 35.851776 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.56
• LOG S: -3.07
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6