1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 529401
• Molecular Formular: C13H14N8OS
• Molecular Mass: 330.36826
• Monoisotopic Mass: 330.10112811
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCCC1c1nccs1
• InChI: InChI=1S/C13H14N8OS/c22-13(9-7-15-17-11(9)21-8-16-18-19-21)20-5-2-1-3-10(20)12-14-4-6-23-12/h4,6-8,10H,1-3,5H2,(H,15,17)
• InChIKey: RDRGEZBTKSMVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.936639
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7258771
• LogD (pH = 7.4): 0.7260553
• Log P: 0.7260589
• Molar Refractivity: 86.9009 cm^3
• Polarizability: 30.66508 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.72
• LOG S: -2.3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3