1-cyclopropyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 601976
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(ccn1)CC)C1CC1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C14H20N4O2/c1-2-17-6-5-15-12(17)8-16-14(20)10-7-13(19)18(9-10)11-3-4-11/h5-6,10-11H,2-4,7-9H2,1H3,(H,16,20)
• InChIKey: CTPMALMUNBLMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-[(1-ethylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3728888
• LogD (pH = 7.4): -0.8522126
• Log P: -0.8353297
• Molar Refractivity: 73.7103 cm^3
• Polarizability: 28.318153 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: 0.04
• LOG S: -1.74
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4