N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 553051
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3cncc3)cccc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H21N5O2/c27-20-10-18(14-26(20)13-16-4-3-7-22-11-16)21(28)24-12-17-5-1-2-6-19(17)25-9-8-23-15-25/h1-9,11,15,18H,10,12-14H2,(H,24,28)
• InChIKey: YVBQMNVBJDOWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.113199525
• LogD (pH = 7.4): 0.40050757
• Log P: 0.4338905
• Molar Refractivity: 114.9761 cm^3
• Polarizability: 40.681442 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.172357
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.06
• LOG S: -1.9
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4