3-(1-ethoxypropyl)-4-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 346488
• Molecular Formular: C14H18FN3O2
• Molecular Mass: 279.3100232
• Monoisotopic Mass: 279.13830505
• SMILES: n1(c(n[nH]c1=O)C(OCC)CC)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(c1n[nH]c(=O)n1Cc1cccc(c1)F)CC
• InChI: InChI=1S/C14H18FN3O2/c1-3-12(20-4-2)13-16-17-14(19)18(13)9-10-6-5-7-11(15)8-10/h5-8,12H,3-4,9H2,1-2H3,(H,17,19)
• InChIKey: QZPLIOGXEGERCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethoxypropyl)-4-[(3-fluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-ethoxypropyl)-4-[(3-fluorophenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-ethoxypropyl)-4-(3-fluorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.165025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.804879
• LogD (pH = 7.4): 2.7981293
• Log P: 2.8049657
• Molar Refractivity: 73.1112 cm^3
• Polarizability: 27.80623 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.66
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6