2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase ID: 345043
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(nc(c(c1C)CC(=O)NC1CC(=O)N(C1)CCOC)C)c1ccccc1
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)24(22-14)17-7-5-4-6-8-17)12-19(25)21-16-11-20(26)23(13-16)9-10-27-3/h4-8,16H,9-13H2,1-3H3,(H,21,25)
• InChIKey: ZCMYZVMNBHKCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6402479
• LogD (pH = 7.4): 0.6411384
• Log P: 0.64114976
• Molar Refractivity: 103.3317 cm^3
• Polarizability: 39.886536 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.4
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7