3-({[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 334404
• Molecular Formular: C15H13FN8
• Molecular Mass: 324.3157232
• Monoisotopic Mass: 324.12472068
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)N)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2n[nH]c(n2)N)n2c(n1)ccn2
• InChI: InChI=1S/C15H13FN8/c16-10-3-1-9(2-4-10)11-7-14(24-13(20-11)5-6-19-24)18-8-12-21-15(17)23-22-12/h1-7,18H,8H2,(H3,17,21,22,23)
• InChIKey: PPERZPCFLHQQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.21876
• LogD (pH = 7.4): 2.1917646
• Log P: 2.235062
• Molar Refractivity: 99.3598 cm^3
• Polarizability: 32.64329 Å^3
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.91
• LOG S: -2.34
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4