4-(3-benzyl-1H-pyrazol-5-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 573722
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(17-12-19-23-22-17)24-8-6-14(7-9-24)16-11-15(20-21-16)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,20,21)(H,19,22,23)
• InChIKey: MIHPISVEYGCCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.132634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.408681
• LogD (pH = 7.4): 0.36950037
• Log P: 1.497678
• Molar Refractivity: 96.5926 cm^3
• Polarizability: 35.348846 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.58
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4