3-(3-hydroxy-3-methylbutyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 444714
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(ncnc1)c1ccc(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)11-10-16-4-3-5-18(12-16)20(26)23-13-17-6-8-19(9-7-17)25-15-22-14-24-25/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: WFQNOCWPXAEMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8342679
• LogD (pH = 7.4): 2.8343647
• Log P: 2.8343658
• Molar Refractivity: 107.4104 cm^3
• Polarizability: 40.533752 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.92
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7