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

• ChemBase ID: 742392
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)CCCN)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: NCCCC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-14-6-3-5-13(11-14)18-19(15-7-1-2-10-22-15)25-16(24-18)12-23-17(26)8-4-9-21/h1-3,5-7,10-11H,4,8-9,12,21H2,(H,23,26)(H,24,25)
• InChIKey: SIFINSHBVWZEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.962763
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6601335
• LogD (pH = 7.4): -1.0732859
• Log P: 1.0455456
• Molar Refractivity: 96.5365 cm^3
• Polarizability: 39.74247 Å^3
• Polar Surface Area: 96.69 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 1.76
• LOG S: -3.28
• Polar Surface Area: 96.69 Å^2