4-(3-benzyl-1H-pyrazol-5-yl)-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase ID: 848727
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(c1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5/c1-2-4-15(5-3-1)10-17-11-19(23-22-17)16-6-8-24(9-7-16)13-18-12-20-14-21-18/h1-5,11-12,14,16H,6-10,13H2,(H,20,21)(H,22,23)
• InChIKey: QZHBKCMXLHVICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-(1H-imidazol-4-ylmethyl)piperidine
• Synonyms: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(1H-imidazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31358576
• LogD (pH = 7.4): 1.8406678
• Log P: 2.260775
• Molar Refractivity: 96.7742 cm^3
• Polarizability: 36.672005 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: 1.55
• LOG S: -1.86
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5