N-(3-acetamido-4-fluorophenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 570869
• Molecular Formular: C17H22FN7O2
• Molecular Mass: 375.4006832
• Monoisotopic Mass: 375.1819012
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H22FN7O2/c1-13(26)21-16-10-14(2-3-15(16)18)22-17(27)24-7-4-23(5-8-24)6-9-25-12-19-11-20-25/h2-3,10-12H,4-9H2,1H3,(H,21,26)(H,22,27)
• InChIKey: HLTAIFAROYGCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-fluorophenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-fluorophenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-fluorophenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93916374
• LogD (pH = 7.4): 0.044547226
• Log P: 0.09535595
• Molar Refractivity: 112.6871 cm^3
• Polarizability: 36.446037 Å^3
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -2.7
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 5