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

• ChemBase ID: 566621
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)Cl)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C13H19ClN4O2/c1-9(2)18-7-10(5-12(18)19)13(20)15-3-4-17-8-11(14)6-16-17/h6,8-10H,3-5,7H2,1-2H3,(H,15,20)
• InChIKey: PMXSQGBIBIDEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04644622
• LogD (pH = 7.4): 0.046460573
• Log P: 0.046460778
• Molar Refractivity: 86.924 cm^3
• Polarizability: 29.227697 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: 0.26
• LOG S: -2.91
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5