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

• ChemBase ID: 378542
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)CC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H20N6O2/c27-19-8-17(12-25(19)11-16-2-1-7-21-9-16)20(28)23-10-15-3-5-18(6-4-15)26-14-22-13-24-26/h1-7,9,13-14,17H,8,10-12H2,(H,23,28)
• InChIKey: INEYVXPYEHHCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0023472903
• LogD (pH = 7.4): 0.069013976
• Log P: 0.07002486
• Molar Refractivity: 104.5635 cm^3
• Polarizability: 39.795628 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