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

• ChemBase ID: 704507
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1ccccn1)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)10-13-18-15(7-9-16-12(3)21)20(19-13)14-6-4-5-8-17-14/h4-6,8,11H,7,9-10H2,1-3H3,(H,16,21)
• InChIKey: JPOIPAJKZYHXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.501298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9730691
• LogD (pH = 7.4): 1.9731165
• Log P: 1.9731171
• Molar Refractivity: 82.0949 cm^3
• Polarizability: 30.822502 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -1.88
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6