4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 545198
• Molecular Formular: C17H17ClN6O
• Molecular Mass: 356.80948
• Monoisotopic Mass: 356.11523687
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)c3c(Cl)cccc3)CC2)[nH]nnc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C17H17ClN6O/c18-13-4-2-1-3-12(13)15-9-14(20-21-15)11-5-7-24(8-6-11)17(25)16-10-19-23-22-16/h1-4,9-11H,5-8H2,(H,20,21)(H,19,22,23)
• InChIKey: MBKXSDZTVLABOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.132541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0804899
• LogD (pH = 7.4): 1.0409149
• Log P: 2.1690884
• Molar Refractivity: 96.8482 cm^3
• Polarizability: 36.821354 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.07
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3