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

• ChemBase ID: 819587
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(ncnn1CC)CN1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-2-26-19(21-15-23-26)14-25-10-8-17(9-11-25)20-18(13-22-24-20)12-16-6-4-3-5-7-16/h3-7,13,15,17H,2,8-12,14H2,1H3,(H,22,24)
• InChIKey: OQPICQFTRJQYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.262155
• LogD (pH = 7.4): 2.4947972
• Log P: 2.595172
• Molar Refractivity: 116.9185 cm^3
• Polarizability: 39.382797 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.75
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6