5-(2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 413266
• Molecular Formular: C16H14FN7S
• Molecular Mass: 355.3926632
• Monoisotopic Mass: 355.1015427
• SMILES: n12c(nc(cc1NCCSc1ncn[nH]1)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCCSc2ncn[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C16H14FN7S/c17-12-4-2-1-3-11(12)13-9-15(24-14(22-13)5-6-21-24)18-7-8-25-16-19-10-20-23-16/h1-6,9-10,18H,7-8H2,(H,19,20,23)
• InChIKey: YLNZKJDMCIQJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8577275
• LogD (pH = 7.4): 2.5760105
• Log P: 2.8629863
• Molar Refractivity: 107.5872 cm^3
• Polarizability: 36.416798 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.42
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6