3-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 503345
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H24N4O3/c1-11(22)14-9-15(20-19-14)17(24)18-12-8-16(23)21(10-12)13-6-4-2-3-5-7-13/h9,12-13H,2-8,10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: GEWSEVSVZHKYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.861947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7008946
• LogD (pH = 7.4): 0.5775994
• Log P: 0.702732
• Molar Refractivity: 89.3448 cm^3
• Polarizability: 33.793434 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.76
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4