ethyl N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}carbamate

• ChemBase ID: 681122
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(c(nc([nH]1)CNC(=O)OCC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCOC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C18H17FN4O2/c1-2-25-18(24)21-11-15-22-16(12-6-5-7-13(19)10-12)17(23-15)14-8-3-4-9-20-14/h3-10H,2,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: SJWUNMVSNCPAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}carbamate
• IUPAC Traditional name: ethyl N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}carbamate
• Synonyms: ethyl {[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.911801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7327652
• LogD (pH = 7.4): 2.7593699
• Log P: 2.7598383
• Molar Refractivity: 90.0946 cm^3
• Polarizability: 37.05577 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.58
• LOG S: -4.74
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6