3-{2-[2-(3-chlorophenyl)-1H-imidazol-1-yl]ethyl}pyridine

• ChemBase ID: 652961
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: c1(n(ccn1)CCc1cnccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nccn1CCc1cccnc1
• InChI: InChI=1S/C16H14ClN3/c17-15-5-1-4-14(11-15)16-19-8-10-20(16)9-6-13-3-2-7-18-12-13/h1-5,7-8,10-12H,6,9H2
• InChIKey: MKEFYHALOAWBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-chlorophenyl)-1H-imidazol-1-yl]ethyl}pyridine
• IUPAC Traditional name: 3-{2-[2-(3-chlorophenyl)imidazol-1-yl]ethyl}pyridine
• Synonyms: 3-{2-[2-(3-chlorophenyl)-1H-imidazol-1-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6756575
• LogD (pH = 7.4): 3.478185
• Log P: 3.5027287
• Molar Refractivity: 91.0266 cm^3
• Polarizability: 31.49528 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: 3.0
• LOG S: -2.53
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4