(2S)-2-{2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}propanamide

• ChemBase ID: 748917
• Molecular Formular: C15H13FN4OS
• Molecular Mass: 316.3533232
• Monoisotopic Mass: 316.07941028
• SMILES: c1(n([C@H](C(=O)N)C)ccn1)c1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)[C@@H](n1ccnc1c1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C15H13FN4OS/c1-9(13(17)21)20-7-6-18-14(20)15-19-12(8-22-15)10-2-4-11(16)5-3-10/h2-9H,1H3,(H2,17,21)/t9-/m0/s1
• InChIKey: WULCNIZUTYKXNP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}propanamide
• IUPAC Traditional name: (2S)-2-{2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]imidazol-1-yl}propanamide
• Synonyms: (2S)-2-{2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5219452
• LogD (pH = 7.4): 2.5547051
• Log P: 2.5551424
• Molar Refractivity: 101.5662 cm^3
• Polarizability: 31.88615 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.33
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4