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

• ChemBase ID: 778284
• Molecular Formular: C17H18N8O2
• Molecular Mass: 366.37722
• Monoisotopic Mass: 366.15527186
• SMILES: c1(nc(nn1CCc1ccccc1)Cn1ncnc1)CN1C(=O)NC(=O)C1
• Canonical SMILES: O=C1NC(=O)N(C1)Cc1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H18N8O2/c26-16-10-23(17(27)21-16)9-15-20-14(8-24-12-18-11-19-24)22-25(15)7-6-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,21,26,27)
• InChIKey: JWUUHJCMRZBUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.620168
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3221172
• LogD (pH = 7.4): 0.3197838
• Log P: 0.3223721
• Molar Refractivity: 119.5283 cm^3
• Polarizability: 35.804905 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -2.89
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7