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

• ChemBase ID: 372834
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nnc([nH]1)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C16H20N6O2/c1-11-19-14(21-20-11)4-7-18-16(24)13-8-15(23)22(10-13)9-12-2-5-17-6-3-12/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: AVSVRELNKMAUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0855894
• LogD (pH = 7.4): -1.976893
• Log P: -1.9749517
• Molar Refractivity: 88.6658 cm^3
• Polarizability: 33.193317 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.0
• LOG S: 0.1
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6