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

• ChemBase ID: 563186
• Molecular Formular: C12H22N4O
• Molecular Mass: 238.32928
• Monoisotopic Mass: 238.17936134
• SMILES: n1(c(nc(n1)C)CNC(=O)C(C)C)C(C)(C)C
• Canonical SMILES: O=C(C(C)C)NCc1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C12H22N4O/c1-8(2)11(17)13-7-10-14-9(3)15-16(10)12(4,5)6/h8H,7H2,1-6H3,(H,13,17)
• InChIKey: PASZLCXJNINCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4618286
• LogD (pH = 7.4): 1.4618628
• Log P: 1.4618635
• Molar Refractivity: 79.0111 cm^3
• Polarizability: 25.725826 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -1.47
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4