N-tert-butyl-3-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]-2-methylbenzamide

• ChemBase ID: 765626
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)Cc1n[nH]c(n1)NC(=O)C
• InChI: InChI=1S/C18H24N6O3/c1-10-12(16(27)22-18(3,4)5)7-6-8-13(10)20-15(26)9-14-21-17(24-23-14)19-11(2)25/h6-8H,9H2,1-5H3,(H,20,26)(H,22,27)(H2,19,21,23,24,25)
• InChIKey: UIVKEAPZNBINDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]-2-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-3-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]-2-methylbenzamide
• Synonyms: 3-({[5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetyl}amino)-N-(tert-butyl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7962327
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8975986
• LogD (pH = 7.4): 1.2645497
• Log P: 1.9184008
• Molar Refractivity: 105.3235 cm^3
• Polarizability: 37.64248 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.02
• LOG S: -3.21
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 6