3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 676908
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H20N4O2/c1-11(15-19-12(2)20-21-15)18-16(22)14-7-5-6-13(10-14)8-9-17(3,4)23/h5-7,10-11,23H,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: ZIWNICAINHEWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7749939
• LogD (pH = 7.4): 1.7655594
• Log P: 1.775406
• Molar Refractivity: 87.4573 cm^3
• Polarizability: 32.85637 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -2.73
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5