5-propyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 415193
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: n12c(nc(cc1NCCSc1[nH]nnc1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCSc2cnn[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C13H17N7S/c1-2-3-10-8-12(20-11(17-10)4-5-16-20)14-6-7-21-13-9-15-19-18-13/h4-5,8-9,14H,2-3,6-7H2,1H3,(H,15,18,19)
• InChIKey: GMHFMGJCRJOJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-propyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-propyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6706765
• LogD (pH = 7.4): 1.4548146
• Log P: 1.6743681
• Molar Refractivity: 95.3889 cm^3
• Polarizability: 31.25826 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.55
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 7