N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase ID: 716138
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)CC1NC(=O)CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)CC1CCC(=O)N1
• InChI: InChI=1S/C18H22N4O2/c1-12-4-3-5-14(8-12)11-22-18(13(2)10-19-22)21-17(24)9-15-6-7-16(23)20-15/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NFBKUVZFVRNNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC Traditional name: N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(5-oxopyrrolidin-2-yl)acetamide
• Synonyms: N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(5-oxopyrrolidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.897862
• LogD (pH = 7.4): 1.8979217
• Log P: 1.8979226
• Molar Refractivity: 103.8411 cm^3
• Polarizability: 34.755398 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.29
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5