(2S)-2-acetamido-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase ID: 378968
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@@H](NC(=O)C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C20H20FN5O2/c1-12(24-13(2)27)20(28)23-11-17-25-18(14-6-5-7-15(21)10-14)19(26-17)16-8-3-4-9-22-16/h3-10,12H,11H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/t12-/m0/s1
• InChIKey: BKMCJCNRAMYLGG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• Synonyms: N~2~-acetyl-N~1~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.896861
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2200586
• LogD (pH = 7.4): 1.2467463
• Log P: 1.2472203
• Molar Refractivity: 101.0198 cm^3
• Polarizability: 41.255276 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.27
• LOG S: -3.92
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6