5-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 700930
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3ncnc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H20N6O2/c27-19-9-16(11-25(19)12-17-6-3-4-8-22-17)20(28)23-10-15-5-1-2-7-18(15)26-14-21-13-24-26/h1-8,13-14,16H,9-12H2,(H,23,28)
• InChIKey: XOLCZAUMGRFZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-1-(2-pyridinylmethyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13371326
• LogD (pH = 7.4): 0.15126799
• Log P: 0.15149675
• Molar Refractivity: 104.0413 cm^3
• Polarizability: 39.79776 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -1.34
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6