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

• ChemBase ID: 839453
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c([nH]nc1)C1CCN(Cc2[nH]nc(c2)CC)CC1)Cc1ccccc1
• Canonical SMILES: CCc1cc([nH]n1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H27N5/c1-2-19-13-20(24-23-19)15-26-10-8-17(9-11-26)21-18(14-22-25-21)12-16-6-4-3-5-7-16/h3-7,13-14,17H,2,8-12,15H2,1H3,(H,22,25)(H,23,24)
• InChIKey: NEFWSDSZINEAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2931046
• LogD (pH = 7.4): 3.0003161
• Log P: 3.4799483
• Molar Refractivity: 107.5487 cm^3
• Polarizability: 40.275055 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.32
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6