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

• ChemBase ID: 491477
• Molecular Formular: C14H12FN3O2
• Molecular Mass: 273.2623832
• Monoisotopic Mass: 273.09135486
• SMILES: n1(c(n[nH]c1=O)c1occc1)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1c1ccco1
• InChI: InChI=1S/C14H12FN3O2/c15-11-5-2-1-4-10(11)7-8-18-13(16-17-14(18)19)12-6-3-9-20-12/h1-6,9H,7-8H2,(H,17,19)
• InChIKey: GTRQPRSZYFVTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-fluorophenyl)ethyl]-3-(furan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[2-(2-fluorophenyl)ethyl]-5-(furan-2-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-[2-(2-fluorophenyl)ethyl]-5-(2-furyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.734051
• LogD (pH = 7.4): 2.7321675
• Log P: 2.734075
• Molar Refractivity: 70.7077 cm^3
• Polarizability: 26.220905 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.19
• Polar Surface Area: 63.82 Å^2
• Rotatable Bonds: 4