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

• ChemBase ID: 377045
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)Cc1occc1
• Canonical SMILES: Oc1ccccc1CCc1n[nH]c(=O)n1Cc1ccco1
• InChI: InChI=1S/C15H15N3O3/c19-13-6-2-1-4-11(13)7-8-14-16-17-15(20)18(14)10-12-5-3-9-21-12/h1-6,9,19H,7-8,10H2,(H,17,20)
• InChIKey: DOYSUXZMSNZIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-3-[2-(2-hydroxyphenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-[2-(2-hydroxyphenyl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2-furylmethyl)-5-[2-(2-hydroxyphenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.583881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.423847
• LogD (pH = 7.4): 2.4212155
• Log P: 2.4238806
• Molar Refractivity: 76.3696 cm^3
• Polarizability: 28.897417 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -2.6
• Polar Surface Area: 84.05 Å^2
• Rotatable Bonds: 5