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

• ChemBase ID: 739967
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: N1C(=O)NC(C1=O)CCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H17N5O2/c21-14-11(16-15(22)18-14)7-9-13-17-12(19-20-13)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,19,20)(H2,16,18,21,22)
• InChIKey: NUPPWFDMFDFYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.069135
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.645919
• LogD (pH = 7.4): 1.6371461
• Log P: 1.6461395
• Molar Refractivity: 80.9942 cm^3
• Polarizability: 30.31237 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.34
• LOG S: -2.98
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6