4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 597570
• Molecular Formular: C19H16N6O3
• Molecular Mass: 376.36874
• Monoisotopic Mass: 376.1283884
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2c(n3ncnc3)cccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H16N6O3/c26-17-10-24(19(28)23-17)15-7-5-13(6-8-15)18(27)21-9-14-3-1-2-4-16(14)25-12-20-11-22-25/h1-8,11-12H,9-10H2,(H,21,27)(H,23,26,28)
• InChIKey: SMHPRFHIKPHQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.629288
• LogD (pH = 7.4): 0.62030524
• Log P: 0.6295024
• Molar Refractivity: 101.8439 cm^3
• Polarizability: 38.022232 Å^3
• Polar Surface Area: 109.22 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: 0.44
• LOG S: -2.32
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5