4-fluoro-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase ID: 660237
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(nnn(c1)CCNC(=O)c1ccc(cc1)F)c1n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C15H15FN6O/c1-21-8-6-17-14(21)13-10-22(20-19-13)9-7-18-15(23)11-2-4-12(16)5-3-11/h2-6,8,10H,7,9H2,1H3,(H,18,23)
• InChIKey: MWUUQTPMOLCNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}benzamide
• Synonyms: 4-fluoro-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4859444
• LogD (pH = 7.4): 1.5538427
• Log P: 1.5547959
• Molar Refractivity: 104.18 cm^3
• Polarizability: 30.94146 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.98
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5