N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 525409
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)C)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCn1ncc(c1)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)18-9-12(6-13(18)19)14(20)15-4-5-17-8-11(3)7-16-17/h7-8,10,12H,4-6,9H2,1-3H3,(H,15,20)
• InChIKey: SFQLOGVSIMQWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-isopropyl-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044283513
• LogD (pH = 7.4): -0.044164035
• Log P: -0.044162508
• Molar Refractivity: 87.1604 cm^3
• Polarizability: 29.03422 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: 3
• H Donor: 1
• Log P: -0.23
• LOG S: -2.34
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5