N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 570427
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)20-8-12(7-17-20)15(22)18-13-6-14(21)19(9-13)10-16(3,4)5/h7-8,11,13H,6,9-10H2,1-5H3,(H,18,22)
• InChIKey: JNPVIXNHRRCLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1147447
• LogD (pH = 7.4): 1.1147565
• Log P: 1.114757
• Molar Refractivity: 96.347 cm^3
• Polarizability: 32.49543 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.02
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4