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

• ChemBase ID: 857525
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(c(nc([nH]1)CNC(=O)C(C(C)C)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C(C(C)C)O
• InChI: InChI=1S/C20H21FN4O2/c1-12(2)19(26)20(27)23-11-16-24-17(13-6-5-7-14(21)10-13)18(25-16)15-8-3-4-9-22-15/h3-10,12,19,26H,11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HIHWBQMTQHPLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.896511
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3955896
• LogD (pH = 7.4): 2.4222765
• Log P: 2.4227507
• Molar Refractivity: 98.9141 cm^3
• Polarizability: 40.66795 Å^3
• Polar Surface Area: 90.9 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: 3.32
• LOG S: -4.72
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6