2-{2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase ID: 501680
• Molecular Formular: C20H18FN3O
• Molecular Mass: 335.3748232
• Monoisotopic Mass: 335.14339043
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C20H18FN3O/c21-18-8-4-3-5-15(18)14-9-12-24(13-14)20(25)17-7-2-1-6-16(17)19-22-10-11-23-19/h1-8,10-11,14H,9,12-13H2,(H,22,23)
• InChIKey: RRQCLHJYBMUKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC Traditional name: 2-{2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• Synonyms: 2-(2-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3545065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6591866
• LogD (pH = 7.4): 3.2058744
• Log P: 3.2248147
• Molar Refractivity: 105.3102 cm^3
• Polarizability: 36.121906 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.64
• LOG S: -3.05
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3