3-(4-hydroxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 778185
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H16N6O2/c26-15-7-5-13(6-8-15)16-9-17(24-23-16)19(27)21-10-14-3-1-2-4-18(14)25-12-20-11-22-25/h1-9,11-12,26H,10H2,(H,21,27)(H,23,24)
• InChIKey: IHQHZUWVJZHDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.147595
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1248138
• LogD (pH = 7.4): 2.1174212
• Log P: 2.1250296
• Molar Refractivity: 102.4915 cm^3
• Polarizability: 39.150604 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.75
• LOG S: -1.89
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5