2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 522150
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-14-21-23(13-17(24)20-11-16-8-5-9-19-10-16)18(25)22(14)12-15-6-3-2-4-7-15/h2-10H,11-13H2,1H3,(H,20,24)
• InChIKey: DCPOTKNEJGDUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9409458
• LogD (pH = 7.4): 1.0124705
• Log P: 1.0134842
• Molar Refractivity: 92.8308 cm^3
• Polarizability: 35.471012 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.97
• LOG S: -0.84
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6