N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 617128
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(c3n[nH]cc3)cc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H24N4O2/c1-19(2,3)12-23-11-15(10-17(23)24)21-18(25)14-6-4-13(5-7-14)16-8-9-20-22-16/h4-9,15H,10-12H2,1-3H3,(H,20,22)(H,21,25)
• InChIKey: XIRRDFPAEVOGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2506244
• LogD (pH = 7.4): 2.2507718
• Log P: 2.2507737
• Molar Refractivity: 96.7278 cm^3
• Polarizability: 37.967953 Å^3
• Polar Surface Area: 78.09 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: 1.74
• LOG S: -3.17
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5