6-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 509006
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C13H11N5O2/c19-11-7-9(14-13(20)16-11)12-15-10(17-18-12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,17,18)(H2,14,16,19,20)
• InChIKey: JRMJXMJYHCIYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(5-benzyl-2H-1,2,4-triazol-3-yl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(3-benzyl-1H-1,2,4-triazol-5-yl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.97426
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7546889
• LogD (pH = 7.4): 0.23373252
• Log P: 0.76861626
• Molar Refractivity: 73.3374 cm^3
• Polarizability: 26.54364 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.94
• LOG S: -1.96
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 3