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

• ChemBase ID: 557871
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H24N4O2/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,8-9H2,1-4H3,(H,18,22)(H,19,20,21)
• InChIKey: BJXKRXUMEOVWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0782812
• LogD (pH = 7.4): 2.0688474
• Log P: 2.0786936
• Molar Refractivity: 91.1814 cm^3
• Polarizability: 33.88237 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.37
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6