2-{[2-(6-chloro-2-fluoro-3-methylphenyl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 329163
• Molecular Formular: C16H13ClFN3
• Molecular Mass: 301.7459232
• Monoisotopic Mass: 301.07820333
• SMILES: c1(c2c(c(ccc2Cl)C)F)n(ccn1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(c(c1c1nccn1Cc1ccccn1)F)C
• InChI: InChI=1S/C16H13ClFN3/c1-11-5-6-13(17)14(15(11)18)16-20-8-9-21(16)10-12-4-2-3-7-19-12/h2-9H,10H2,1H3
• InChIKey: UTUYGPDRCNLSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(6-chloro-2-fluoro-3-methylphenyl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[2-(6-chloro-2-fluoro-3-methylphenyl)imidazol-1-yl]methyl}pyridine
• Synonyms: 2-{[2-(6-chloro-2-fluoro-3-methylphenyl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.586811
• LogD (pH = 7.4): 3.9452329
• Log P: 3.9516628
• Molar Refractivity: 91.007 cm^3
• Polarizability: 31.172161 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.61
• LOG S: -1.48
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3