1-(2-{[(4-acetamidophenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 861878
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nnn(c1)CCNCc1ccc(NC(=O)C)cc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H24N6O2/c1-15-5-3-4-6-19(15)24-21(29)20-14-27(26-25-20)12-11-22-13-17-7-9-18(10-8-17)23-16(2)28/h3-10,14,22H,11-13H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: JLUQECGXGKYCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(4-acetamidophenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{[(4-acetamidophenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{[4-(acetylamino)benzyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.822883
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3764366
• LogD (pH = 7.4): 1.1643445
• Log P: 2.6091666
• Molar Refractivity: 125.7211 cm^3
• Polarizability: 42.08993 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.06
• LOG S: -4.48
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8