N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 775819
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1cncc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C17H21N5O2/c23-16-10-14(11-22(16)12-15-4-1-2-5-19-15)17(24)20-6-3-8-21-9-7-18-13-21/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,20,24)
• InChIKey: BFXPFBLSBYXART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5559111
• LogD (pH = 7.4): -1.0742815
• Log P: -1.0053886
• Molar Refractivity: 88.6988 cm^3
• Polarizability: 34.12039 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.52
• LOG S: -0.3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7