2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[(2,4-dioxoimidazolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 341513
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1(c(nc(n1)CC(=O)N)CN1C(=O)NC(=O)C1)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CN1CC(=O)NC1=O)c1cccc2c1CCC2
• InChI: InChI=1S/C17H18N6O3/c18-13(24)7-14-19-15(8-22-9-16(25)20-17(22)26)23(21-14)12-6-2-4-10-3-1-5-11(10)12/h2,4,6H,1,3,5,7-9H2,(H2,18,24)(H,20,25,26)
• InChIKey: VEKSQTIWUJQYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[(2,4-dioxoimidazolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[(2,4-dioxoimidazolidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2,3-dihydro-1H-inden-4-yl)-5-[(2,4-dioxoimidazolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.620146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6926678
• LogD (pH = 7.4): 0.6901196
• Log P: 0.69270533
• Molar Refractivity: 93.0901 cm^3
• Polarizability: 35.17438 Å^3
• Polar Surface Area: 123.21 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: 0.41
• LOG S: -2.13
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 5