4-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase ID: 843771
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(nc(nc1CCCC(=O)N)CC(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCCC(=O)N)c1cccc(c1)C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)10-16-19-17(9-5-8-15(18)22)21(20-16)14-7-4-6-13(3)11-14/h4,6-7,11-12H,5,8-10H2,1-3H3,(H2,18,22)
• InChIKey: JFHIETFHLSVFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC Traditional name: 4-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanamide
• Synonyms: 4-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.85288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3452165
• LogD (pH = 7.4): 3.3452444
• Log P: 3.3452446
• Molar Refractivity: 88.7931 cm^3
• Polarizability: 34.147526 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.88
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 7