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

• ChemBase ID: 416783
• Molecular Formular: C13H10FN5O
• Molecular Mass: 271.2498032
• Monoisotopic Mass: 271.08693819
• SMILES: n1(c(n[nH]c1=O)c1nccnc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(=O)[nH]nc1c1cnccn1
• InChI: InChI=1S/C13H10FN5O/c14-10-4-2-1-3-9(10)8-19-12(17-18-13(19)20)11-7-15-5-6-16-11/h1-7H,8H2,(H,18,20)
• InChIKey: UECPYBMFFLLAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.595797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3356403
• LogD (pH = 7.4): 1.3331225
• Log P: 1.3356726
• Molar Refractivity: 68.876 cm^3
• Polarizability: 25.727348 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.5
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3