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

• ChemBase ID: 434438
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(c(nc(n1)CC(C)C)c1ccc(NC(=O)C)cc1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1ccc(cc1)NC(=O)C)c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)12-17-22-19(24(23-17)18-6-4-5-11-20-18)15-7-9-16(10-8-15)21-14(3)25/h4-11,13H,12H2,1-3H3,(H,21,25)
• InChIKey: CBHFJSWGYGBKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9878635
• LogD (pH = 7.4): 3.9879344
• Log P: 3.9879353
• Molar Refractivity: 110.1159 cm^3
• Polarizability: 37.38934 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.48
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5