2-(1H-pyrazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)butan-1-one

• ChemBase ID: 366411
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C(n2nccc2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nnc2n1cccc2)n1cccn1
• InChI: InChI=1S/C18H22N6O/c1-2-15(24-11-5-9-19-24)18(25)22-12-7-14(8-13-22)17-21-20-16-6-3-4-10-23(16)17/h3-6,9-11,14-15H,2,7-8,12-13H2,1H3
• InChIKey: XOIAFNHJMOMJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)butan-1-one
• Synonyms: 3-{1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.829109
• LogD (pH = 7.4): 0.8294005
• Log P: 0.8294042
• Molar Refractivity: 108.011 cm^3
• Polarizability: 35.871414 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4