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

• ChemBase ID: 500020
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: N1C(=O)NC(C1=O)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H15N5O2/c20-13-10(15-14(21)17-13)8-12-16-11(18-19-12)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,18,19)(H2,15,17,20,21)
• InChIKey: UIWHYEPMJCWUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.934006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3715876
• LogD (pH = 7.4): 1.359599
• Log P: 1.3718399
• Molar Refractivity: 76.2392 cm^3
• Polarizability: 28.480415 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.19
• LOG S: -2.43
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5