N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 696098
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H20N4O2/c1-13-6-8-14(9-7-13)17(10-11-24)22-19(25)16-5-3-2-4-15(16)18-20-12-21-23-18/h2-9,12,17,24H,10-11H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: LEPRTEUIMQSIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828447
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6435347
• LogD (pH = 7.4): 2.6281743
• Log P: 2.643774
• Molar Refractivity: 108.7874 cm^3
• Polarizability: 36.863316 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: 1.9
• LOG S: -3.28
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6