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

• ChemBase ID: 735884
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)ncn[nH]1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ncn[nH]1
• InChI: InChI=1S/C13H18N6O/c20-13(12-14-10-15-17-12)19-8-2-1-4-11(19)5-9-18-7-3-6-16-18/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,14,15,17)
• InChIKey: FONYGGRKSTYMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.2
• Polar Surface Area: 79.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 6.1617007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38266888
• LogD (pH = 7.4): -0.6433208
• Log P: 0.46612135
• Molar Refractivity: 86.9385 cm^3
• Polarizability: 27.715223 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4