5-(2-fluorophenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 675094
• Molecular Formular: C17H16FN7
• Molecular Mass: 337.3542432
• Monoisotopic Mass: 337.14512177
• SMILES: n12c(nc(cc1NCCCn1ncnc1)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCCCn2cncn2)n2c(n1)ccn2
• InChI: InChI=1S/C17H16FN7/c18-14-5-2-1-4-13(14)15-10-17(25-16(23-15)6-8-21-25)20-7-3-9-24-12-19-11-22-24/h1-2,4-6,8,10-12,20H,3,7,9H2
• InChIKey: KETQDRMZXJVYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9935588
• LogD (pH = 7.4): 1.9938369
• Log P: 1.9938405
• Molar Refractivity: 115.2332 cm^3
• Polarizability: 35.1021 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.58
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6