(4S)-4-acetamido-4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase ID: 822447
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1ccc(cc1)F)C)CCC(=O)N
• InChI: InChI=1S/C15H18FN5O2/c1-9-18-15(13(19-10(2)22)7-8-14(17)23)21(20-9)12-5-3-11(16)4-6-12/h3-6,13H,7-8H2,1-2H3,(H2,17,23)(H,19,22)/t13-/m0/s1
• InChIKey: YYTVMQVOADUWLK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-acetamido-4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC Traditional name: (4S)-4-acetamido-4-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]butanamide
• Synonyms: (4S)-4-(acetylamino)-4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.225648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5316042
• LogD (pH = 7.4): 0.5316118
• Log P: 0.5316179
• Molar Refractivity: 82.7853 cm^3
• Polarizability: 31.474857 Å^3
• Polar Surface Area: 102.9 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: 0.28
• LOG S: -3.08
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6