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

• ChemBase ID: 577305
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1(c(nc(n1)CCc1ccccc1)CNC(=O)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1CNC(=O)C)CCc1ccccc1)O
• InChI: InChI=1S/C17H24N4O2/c1-3-15(23)12-21-17(11-18-13(2)22)19-16(20-21)10-9-14-7-5-4-6-8-14/h4-8,15,23H,3,9-12H2,1-2H3,(H,18,22)
• InChIKey: GDWXOQBJLXLKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7990974
• LogD (pH = 7.4): 1.7991273
• Log P: 1.7991279
• Molar Refractivity: 100.5621 cm^3
• Polarizability: 34.01856 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.33
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8