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

• ChemBase ID: 336202
• Molecular Formular: C15H19N9O
• Molecular Mass: 341.37106
• Monoisotopic Mass: 341.17125627
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H19N9O/c25-15(13-10-16-19-14(13)24-11-17-20-21-24)23-8-2-1-4-12(23)5-9-22-7-3-6-18-22/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,16,19)
• InChIKey: VKJFAJIBNNOMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977031
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.406825
• LogD (pH = 7.4): 0.4069749
• Log P: 0.40697798
• Molar Refractivity: 105.5356 cm^3
• Polarizability: 33.31032 Å^3
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.97
• LOG S: -2.17
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5