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

• ChemBase ID: 760802
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: n12c(nc(cc1NCc1ccc(n3ncnc3)cc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2ccc(cc2)n2cncn2)n2c(n1)ccn2
• InChI: InChI=1S/C17H17N7/c1-2-14-9-17(24-16(22-14)7-8-20-24)19-10-13-3-5-15(6-4-13)23-12-18-11-21-23/h3-9,11-12,19H,2,10H2,1H3
• InChIKey: GOOYNOODELHNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1705742
• LogD (pH = 7.4): 2.170718
• Log P: 2.1707199
• Molar Refractivity: 104.5875 cm^3
• Polarizability: 34.749752 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.49
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 5