2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

• ChemBase ID: 647528
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(n[nH]1)c1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O3/c1-21-11(15(24)22(2)16(21)25)8-13(23)17-9-12-18-14(20-19-12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,17,23)(H,18,19,20)
• InChIKey: XABRTFPPEGZLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0512295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42665744
• LogD (pH = 7.4): 0.34305656
• Log P: 0.42785025
• Molar Refractivity: 100.2999 cm^3
• Polarizability: 34.21624 Å^3
• Polar Surface Area: 111.29 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: -0.95
• LOG S: -2.19
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 5