N-tert-butyl-2-methyl-3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 502386
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H24N6O3/c1-9-11(14(24)21-17(3,4)5)7-6-8-12(9)19-15(25)18-10(2)13-20-16(26)23-22-13/h6-8,10H,1-5H3,(H,21,24)(H2,18,19,25)(H2,20,22,23,26)
• InChIKey: HQTSEBORVZZVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-methyl-3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-tert-butyl-2-methyl-3-({[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: N-(tert-butyl)-2-methyl-3-[({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.381835
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 1.4524919
• LogD (pH = 7.4): 1.4133345
• Log P: 1.4530189
• Molar Refractivity: 98.4167 cm^3
• Polarizability: 36.249928 Å^3
• Polar Surface Area: 123.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 5
• Log P: 0.52
• LOG S: -2.27
• Polar Surface Area: 131.77 Å^2
• Rotatable Bonds: 5