N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 632924
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nc(cc1)C)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCn1ccc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-5-7-20(18-12)8-6-14(21)17-13-9-15(22)19(10-13)11-16(2,3)4/h5,7,13H,6,8-11H2,1-4H3,(H,17,21)
• InChIKey: QTIIFZINZSJRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5290823
• LogD (pH = 7.4): 0.5301437
• Log P: 0.53015727
• Molar Refractivity: 95.2989 cm^3
• Polarizability: 32.701973 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.42
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6