5-phenyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 741203
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: n12c(nc(cc1NCc1c(n3ncnc3)nccc1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2cccnc2n2cncn2)n2c(n1)ccn2
• InChI: InChI=1S/C20H16N8/c1-2-5-15(6-3-1)17-11-19(28-18(26-17)8-10-24-28)23-12-16-7-4-9-22-20(16)27-14-21-13-25-27/h1-11,13-14,23H,12H2
• InChIKey: AVLAHYPOORGSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-phenyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-phenyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7485466
• LogD (pH = 7.4): 2.748673
• Log P: 2.7486746
• Molar Refractivity: 118.2899 cm^3
• Polarizability: 40.53535 Å^3
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.29
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 5