N-(1-{1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl}butyl)acetamide

• ChemBase ID: 588436
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: n1c(n(nc1c1occc1)Cc1ccc(F)cc1)C(NC(=O)C)CCC
• Canonical SMILES: CCCC(c1nc(nn1Cc1ccc(cc1)F)c1ccco1)NC(=O)C
• InChI: InChI=1S/C19H21FN4O2/c1-3-5-16(21-13(2)25)19-22-18(17-6-4-11-26-17)23-24(19)12-14-7-9-15(20)10-8-14/h4,6-11,16H,3,5,12H2,1-2H3,(H,21,25)
• InChIKey: DOUFNHFZKZVMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl}butyl)acetamide
• IUPAC Traditional name: N-(1-{2-[(4-fluorophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl}butyl)acetamide
• Synonyms: N-{1-[1-(4-fluorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5707033
• LogD (pH = 7.4): 3.5706997
• Log P: 3.5707042
• Molar Refractivity: 117.6296 cm^3
• Polarizability: 36.69896 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.18
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7