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

• ChemBase ID: 858232
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1(nc(nc1CCCC(=O)N)CC(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCCC(=O)N)CC(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)11-16-19-17(10-6-9-15(18)22)21(20-16)13-7-4-5-8-14(13)23-3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,22)
• InChIKey: RZBANNDZTJHKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.653645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6493268
• LogD (pH = 7.4): 2.6493533
• Log P: 2.6493537
• Molar Refractivity: 90.2151 cm^3
• Polarizability: 34.902798 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.62
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 8