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

• ChemBase ID: 459184
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-15(2,3)11-7-9(18-19-11)8-20(4)12(21)6-5-10-13(22)17-14(23)16-10/h7,10H,5-6,8H2,1-4H3,(H,18,19)(H2,16,17,22,23)
• InChIKey: NVZNUHFJNPVOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28477368
• LogD (pH = 7.4): 0.28286892
• Log P: 0.28536743
• Molar Refractivity: 84.4174 cm^3
• Polarizability: 32.13272 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -2.39
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6