3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 847282
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C19H22N6O/c1-2-13-10-21-23-17(13)14-6-5-9-25(11-14)19(26)16-8-4-3-7-15(16)18-20-12-22-24-18/h3-4,7-8,10,12,14H,2,5-6,9,11H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: DSOBDZBYHXVOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5470667
• LogD (pH = 7.4): 2.5316775
• Log P: 2.5474443
• Molar Refractivity: 113.1733 cm^3
• Polarizability: 37.851196 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.63
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4