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

• ChemBase ID: 714283
• Molecular Formular: C13H11N5O4
• Molecular Mass: 301.25754
• Monoisotopic Mass: 301.08110386
• SMILES: N1C(=O)NC(C1=O)Cc1n(ncn1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11N5O4/c19-12-8(16-13(20)17-12)4-11-14-5-15-18(11)7-1-2-9-10(3-7)22-6-21-9/h1-3,5,8H,4,6H2,(H2,16,17,19,20)
• InChIKey: ZHACMTFTZHGNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6132765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18114953
• LogD (pH = 7.4): -0.18369931
• Log P: -0.18107954
• Molar Refractivity: 72.7331 cm^3
• Polarizability: 28.172466 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -2.62
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 3