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

• ChemBase ID: 748096
• Molecular Formular: C11H16N6O3S
• Molecular Mass: 312.34814
• Monoisotopic Mass: 312.1004594
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCCSc1[nH]nnc1
• InChI: InChI=1S/C11H16N6O3S/c1-11(2)9(19)17(10(20)14-11)6-7(18)12-3-4-21-8-5-13-16-15-8/h5H,3-4,6H2,1-2H3,(H,12,18)(H,14,20)(H,13,15,16)
• InChIKey: JISIDPLOLSVRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5637445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1510907
• LogD (pH = 7.4): -1.3670771
• Log P: -1.1474458
• Molar Refractivity: 76.3023 cm^3
• Polarizability: 28.9792 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.88
• LOG S: -2.04
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6