N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase ID: 471768
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(NC(=O)c2ccc(CN(C(c3ncccc3)C)C)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1ccc(cc1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H24N6O/c1-4-26-20(22-14-23-26)24-19(27)17-10-8-16(9-11-17)13-25(3)15(2)18-7-5-6-12-21-18/h5-12,14-15H,4,13H2,1-3H3,(H,22,23,24,27)
• InChIKey: QZZOYYJYKHDVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2-ethyl-1,2,4-triazol-3-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2363473
• LogD (pH = 7.4): 2.7302384
• Log P: 2.9459627
• Molar Refractivity: 118.861 cm^3
• Polarizability: 40.050056 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -2.3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7