1-(1H-1,2,3-triazole-5-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 531900
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2[nH]nnc2)CCC1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C14H15N7O/c22-14(11-8-15-19-16-11)20-6-3-4-10(9-20)13-18-17-12-5-1-2-7-21(12)13/h1-2,5,7-8,10H,3-4,6,9H2,(H,15,16,19)
• InChIKey: SMLZUCVUPLYJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-triazole-5-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(3H-1,2,3-triazole-4-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1319523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59973603
• LogD (pH = 7.4): -1.6394895
• Log P: -0.5109262
• Molar Refractivity: 83.0292 cm^3
• Polarizability: 29.319283 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.3
• LOG S: -2.42
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2