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

• ChemBase ID: 437890
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O2/c1-12-8-13(2)21(19-12)7-6-15(22)18-14-9-16(23)20(10-14)11-17(3,4)5/h8,14H,6-7,9-11H2,1-5H3,(H,18,22)
• InChIKey: MPNBSEZIZLWMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7266878
• LogD (pH = 7.4): 0.7296803
• Log P: 0.72971857
• Molar Refractivity: 100.4486 cm^3
• Polarizability: 34.46136 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: 2.56
• LOG S: -3.0
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6