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

• ChemBase ID: 487048
• Molecular Formular: C12H17N5O3
• Molecular Mass: 279.29508
• Monoisotopic Mass: 279.13313943
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCn1ncc(c1)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCn1ncc(c1)C
• InChI: InChI=1S/C12H17N5O3/c1-8-6-14-17(7-8)5-4-13-10(18)3-2-9-11(19)16-12(20)15-9/h6-7,9H,2-5H2,1H3,(H,13,18)(H2,15,16,19,20)
• InChIKey: QCCWZDFLLMRUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635413
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0750235
• LogD (pH = 7.4): -1.0773622
• Log P: -1.0748712
• Molar Refractivity: 81.0829 cm^3
• Polarizability: 26.662363 Å^3
• Polar Surface Area: 105.12 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: -1.69
• LOG S: -1.1
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6