3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 434589
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H25N5O2/c1-3-14-12-22-25-20(14)15-7-6-10-26(13-15)21(27)18-11-17(23-24-18)16-8-4-5-9-19(16)28-2/h4-5,8-9,11-12,15H,3,6-7,10,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: CWTFPJCMHATTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[5-(2-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7875555
• LogD (pH = 7.4): 2.7804058
• Log P: 2.787795
• Molar Refractivity: 109.693 cm^3
• Polarizability: 41.93031 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5