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

• ChemBase ID: 733388
• Molecular Formular: C17H16FN7
• Molecular Mass: 337.3542432
• Monoisotopic Mass: 337.14512177
• SMILES: n12c(nc(cc1NCCCn1cnnc1)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCCCn2cnnc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H16FN7/c18-14-5-2-1-4-13(14)15-10-17(25-16(23-15)6-8-22-25)19-7-3-9-24-11-20-21-12-24/h1-2,4-6,8,10-12,19H,3,7,9H2
• InChIKey: CBINOQQLYAOOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3969402
• LogD (pH = 7.4): 1.3972504
• Log P: 1.3972543
• Molar Refractivity: 105.2234 cm^3
• Polarizability: 35.1108 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: 2.24
• LOG S: -3.57
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6