N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 618395
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc[nH]c1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O2/c22-15-7-12(9-21(15)10-14-3-1-2-5-18-14)16(23)19-6-4-13-8-17-11-20-13/h1-3,5,8,11-12H,4,6-7,9-10H2,(H,17,20)(H,19,23)
• InChIKey: RJQLYWVTVNCOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8545738
• LogD (pH = 7.4): -1.1000419
• Log P: -1.0477875
• Molar Refractivity: 83.6375 cm^3
• Polarizability: 32.284668 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.82
• LOG S: 0.06
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6