N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase ID: 460272
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)CC1NC(=O)NC1=O)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O3/c1-14(2,3)10-5-8(17-18-10)7-19(4)11(20)6-9-12(21)16-13(22)15-9/h5,9H,6-7H2,1-4H3,(H,17,18)(H2,15,16,21,22)
• InChIKey: HDEABHXXXPPKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.622073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0038884599
• LogD (pH = 7.4): -0.0058678146
• Log P: -0.0032937883
• Molar Refractivity: 79.6624 cm^3
• Polarizability: 30.305231 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.72
• LOG S: -2.14
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5