4-[2-(2-fluorophenyl)ethyl]-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 415863
• Molecular Formular: C15H20FN3O2
• Molecular Mass: 293.3366032
• Monoisotopic Mass: 293.15395512
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)CCc1c(F)cccc1
• Canonical SMILES: CC(OC(c1n[nH]c(=O)n1CCc1ccccc1F)C)C
• InChI: InChI=1S/C15H20FN3O2/c1-10(2)21-11(3)14-17-18-15(20)19(14)9-8-12-6-4-5-7-13(12)16/h4-7,10-11H,8-9H2,1-3H3,(H,18,20)
• InChIKey: NWKGOCLQYZRLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-fluorophenyl)ethyl]-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[2-(2-fluorophenyl)ethyl]-5-(1-isopropoxyethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-[2-(2-fluorophenyl)ethyl]-5-(1-isopropoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.299343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9876158
• LogD (pH = 7.4): 2.9826496
• Log P: 2.9876795
• Molar Refractivity: 77.761 cm^3
• Polarizability: 29.638437 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: 2.95
• LOG S: -3.86
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6