N-{2-methyl-1-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase ID: 654412
• Molecular Formular: C12H22N4O
• Molecular Mass: 238.32928
• Monoisotopic Mass: 238.17936134
• SMILES: c1(nc(n[nH]1)CC(C)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)C(C(C)C)NC(=O)C)C
• InChI: InChI=1S/C12H22N4O/c1-7(2)6-10-14-12(16-15-10)11(8(3)4)13-9(5)17/h7-8,11H,6H2,1-5H3,(H,13,17)(H,14,15,16)
• InChIKey: QYFYJEIKNKVSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-1-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC Traditional name: N-{2-methyl-1-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]propyl}acetamide
• Synonyms: N-[1-(3-isobutyl-1H-1,2,4-triazol-5-yl)-2-methylpropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9815836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0997407
• LogD (pH = 7.4): 2.0032763
• Log P: 2.1011715
• Molar Refractivity: 68.0541 cm^3
• Polarizability: 25.804623 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5