2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 751346
• Molecular Formular: C13H20N8O
• Molecular Mass: 304.3509
• Monoisotopic Mass: 304.1760073
• SMILES: n1(c(nnn1)N)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1nnnc1N
• InChI: InChI=1S/C13H20N8O/c14-13-16-17-18-21(13)10-12(22)20-8-2-1-4-11(20)5-9-19-7-3-6-15-19/h3,6-7,11H,1-2,4-5,8-10H2,(H2,14,16,18)
• InChIKey: GZPJJRZUCOOMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.2892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47403416
• LogD (pH = 7.4): -0.47389928
• Log P: -0.47389755
• Molar Refractivity: 105.0785 cm^3
• Polarizability: 30.070581 Å^3
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.35
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 5