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

• ChemBase ID: 348801
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(ncnc1)c1c(CNC(=O)c2ccc(cc2)CCC(O)(C)C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C21H24N4O2/c1-21(2,27)12-11-16-7-9-17(10-8-16)20(26)23-13-18-5-3-4-6-19(18)25-15-22-14-24-25/h3-10,14-15,27H,11-13H2,1-2H3,(H,23,26)
• InChIKey: NNCSFHUVXUYKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8342686
• LogD (pH = 7.4): 2.8343647
• Log P: 2.8343658
• Molar Refractivity: 107.4104 cm^3
• Polarizability: 40.53503 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