5-methyl-3-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 505112
• Molecular Formular: C13H10N6
• Molecular Mass: 250.2587
• Monoisotopic Mass: 250.09669435
• SMILES: c1(c2c3n(nc2)cccn3)n2c(nn1)cccc2C
• Canonical SMILES: Cc1cccc2n1c(nn2)c1cnn2c1nccc2
• InChI: InChI=1S/C13H10N6/c1-9-4-2-5-11-16-17-13(19(9)11)10-8-15-18-7-3-6-14-12(10)18/h2-8H,1H3
• InChIKey: FTMTVEKMHHKFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 5-methyl-3-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 5-methyl-3-pyrazolo[1,5-a]pyrimidin-3-yl[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7030867
• LogD (pH = 7.4): 0.7031553
• Log P: 0.7031561
• Molar Refractivity: 94.1195 cm^3
• Polarizability: 26.51057 Å^3
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -2.22
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1