2-[3-(2-phenylethyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 460164
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: c1(c2n(nc(n2)CCc2ccccc2)c2ncccc2)nc2n(n1)cccn2
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)c1nn2c(n1)nccc2)c1ccccn1
• InChI: InChI=1S/C20H16N8/c1-2-7-15(8-3-1)10-11-16-23-19(28(25-16)17-9-4-5-12-21-17)18-24-20-22-13-6-14-27(20)26-18/h1-9,12-14H,10-11H2
• InChIKey: AGAWLFVMVAMYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[3-(2-phenylethyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6271744
• LogD (pH = 7.4): 4.627205
• Log P: 4.6272054
• Molar Refractivity: 138.6211 cm^3
• Polarizability: 38.888756 Å^3
• Polar Surface Area: 86.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.71
• LOG S: -4.2
• Polar Surface Area: 86.68 Å^2