3-(4-ethyl-1H-pyrazol-5-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 791008
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H25N5/c1-2-15-11-21-23-19(15)17-9-6-10-25(13-17)14-18-12-22-24-20(18)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,21,23)(H,22,24)
• InChIKey: RKKISUCEICCNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36779392
• LogD (pH = 7.4): 1.8389347
• Log P: 3.6688697
• Molar Refractivity: 103.0232 cm^3
• Polarizability: 39.899548 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -3.5
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5