3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 387307
• Molecular Formular: C15H23N5O4
• Molecular Mass: 337.37422
• Monoisotopic Mass: 337.17500424
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCC1C(=O)NC(=O)N1)CCO
• Canonical SMILES: OCCN(C(=O)CCC1NC(=O)NC1=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H23N5O4/c1-9-11(10(2)19(3)18-9)8-20(6-7-21)13(22)5-4-12-14(23)17-15(24)16-12/h12,21H,4-8H2,1-3H3,(H2,16,17,23,24)
• InChIKey: WDEUQKBFMHYBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636539
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8031378
• LogD (pH = 7.4): -1.803544
• Log P: -1.8010348
• Molar Refractivity: 97.4955 cm^3
• Polarizability: 32.654938 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.64
• LOG S: -1.57
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7