5-{2-[1-(4-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 839946
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1(nc(nc1CCC1C(=O)NC(=O)N1)c1ccccc1)c1nccc(c1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1nc(nn1c1nccc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-12-9-10-20-16(11-12)25-15(8-7-14-18(26)23-19(27)21-14)22-17(24-25)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8H2,1H3,(H2,21,23,26,27)
• InChIKey: CFPIKLJPYDYUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(4-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{2-[2-(4-methylpyridin-2-yl)-5-phenyl-1,2,4-triazol-3-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 5-{2-[1-(4-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.934834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8425016
• LogD (pH = 7.4): 2.841443
• Log P: 2.8427002
• Molar Refractivity: 110.3301 cm^3
• Polarizability: 37.899258 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -2.96
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5