4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 489425
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(nc(nn1C(C)(C)C)c1ccc(C(=O)N)cc1)c1n[nH]nc1C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)c1n[nH]nc1C)C(C)(C)C
• InChI: InChI=1S/C16H19N7O/c1-9-12(20-22-19-9)15-18-14(21-23(15)16(2,3)4)11-7-5-10(6-8-11)13(17)24/h5-8H,1-4H3,(H2,17,24)(H,19,20,22)
• InChIKey: AKJYMWKSZYRJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.822554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9509277
• LogD (pH = 7.4): 1.9493576
• Log P: 1.9509499
• Molar Refractivity: 124.3677 cm^3
• Polarizability: 34.62178 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.41
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 4