N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase ID: 551255
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC(c1c(nn(c1)C)C)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(c1cn(nc1C)C)C)c1ccccc1C
• InChI: InChI=1S/C24H32N4O4/c1-16-9-6-7-10-20(16)24(14-22(30)28(23(24)31)11-8-12-32-5)13-21(29)25-17(2)19-15-27(4)26-18(19)3/h6-7,9-10,15,17H,8,11-14H2,1-5H3,(H,25,29)
• InChIKey: PFLYHLICTRFFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• Synonyms: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2300752
• LogD (pH = 7.4): 1.2307448
• Log P: 1.2307534
• Molar Refractivity: 132.8103 cm^3
• Polarizability: 46.58737 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -5.64
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8