1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 584622
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2nc3[nH]ccc3cc2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ccc2c(n1)[nH]cc2)c1nnc2n1cccc2
• InChI: InChI=1S/C18H18N6/c1-2-11-24-16(5-1)21-22-18(24)14-4-3-10-23(12-14)15-7-6-13-8-9-19-17(13)20-15/h1-2,5-9,11,14H,3-4,10,12H2,(H,19,20)
• InChIKey: POSUNQOYAGVVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7541062
• LogD (pH = 7.4): 2.2844145
• Log P: 2.298825
• Molar Refractivity: 95.8598 cm^3
• Polarizability: 35.180374 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -4.37
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2