N-{2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}butanamide

• ChemBase ID: 611855
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-3-7-20(26)22-18-14-17(12-10-15(18)2)21-23-19(24-25-21)13-11-16-8-5-4-6-9-16/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: CTXWPLXNYMWOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}butanamide
• IUPAC Traditional name: N-{2-methyl-5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}butanamide
• Synonyms: N-{2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.762285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3260727
• LogD (pH = 7.4): 5.308466
• Log P: 5.326397
• Molar Refractivity: 117.1005 cm^3
• Polarizability: 39.98087 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.64
• LOG S: -5.7
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7