4-(furan-2-ylmethyl)-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 841637
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: n1(c(n[nH]c1=O)c1nccnc1)Cc1occc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccco1)c1cnccn1
• InChI: InChI=1S/C11H9N5O2/c17-11-15-14-10(9-6-12-3-4-13-9)16(11)7-8-2-1-5-18-8/h1-6H,7H2,(H,15,17)
• InChIKey: FLFYPXDBGAJHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-3-(pyrazin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2-furylmethyl)-5-pyrazin-2-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25317606
• LogD (pH = 7.4): 0.24996196
• Log P: 0.2532173
• Molar Refractivity: 61.0505 cm^3
• Polarizability: 22.945877 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -1.47
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 3