methyl 6-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}pyridine-2-carboxylate

• ChemBase ID: 418295
• Molecular Formular: C18H16FN3O2
• Molecular Mass: 325.3369432
• Monoisotopic Mass: 325.12265499
• SMILES: c1(n(ccn1)CCc1cc(F)ccc1)c1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)c1nccn1CCc1cccc(c1)F
• InChI: InChI=1S/C18H16FN3O2/c1-24-18(23)16-7-3-6-15(21-16)17-20-9-11-22(17)10-8-13-4-2-5-14(19)12-13/h2-7,9,11-12H,8,10H2,1H3
• InChIKey: LOBOAKMVKXOWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}pyridine-2-carboxylate
• Synonyms: methyl 6-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6146889
• LogD (pH = 7.4): 3.61654
• Log P: 3.6165636
• Molar Refractivity: 97.7195 cm^3
• Polarizability: 33.729362 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -3.9
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6