6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 386849
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n12c(=O)c(C(=O)N3C(CCn4nccc4)CCCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H19N7O2/c24-14(13-10-17-16-18-11-20-23(16)15(13)25)22-8-2-1-4-12(22)5-9-21-7-3-6-19-21/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,17,18,20)
• InChIKey: LTXAMZDQRARXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44117868
• LogD (pH = 7.4): 0.44015127
• Log P: 0.44133237
• Molar Refractivity: 103.5809 cm^3
• Polarizability: 33.700542 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.71
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 4