6-[1-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 387277
• Molecular Formular: C18H12FN5O2
• Molecular Mass: 349.3185832
• Monoisotopic Mass: 349.09750287
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(F)cccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C18H12FN5O2/c19-12-8-4-5-9-14(12)24-17(13-10-15(25)21-18(26)20-13)22-16(23-24)11-6-2-1-3-7-11/h1-10H,(H2,20,21,25,26)
• InChIKey: SCFAPJQPWOFALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.31511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.639906
• LogD (pH = 7.4): 2.6347687
• Log P: 2.639972
• Molar Refractivity: 104.2929 cm^3
• Polarizability: 35.36009 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.55
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 3