5-(4-fluorophenyl)-7-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 392135
• Molecular Formular: C19H20FN5
• Molecular Mass: 337.3940032
• Monoisotopic Mass: 337.17027389
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CC2N(CC1)CCC2
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CCN3C(C2)CCC3)n2c(n1)ccn2
• InChI: InChI=1S/C19H20FN5/c20-15-5-3-14(4-6-15)17-12-19(25-18(22-17)7-8-21-25)24-11-10-23-9-1-2-16(23)13-24/h3-8,12,16H,1-2,9-11,13H2
• InChIKey: HIRVFTKHERLOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-7-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-(4-fluorophenyl)-7-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyrazolo[1,5-a]pyrimidine
• Synonyms: 5-(4-fluorophenyl)-7-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.77
• LOG S: -3.02
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.039558887
• LogD (pH = 7.4): 1.5133536
• Log P: 3.3387692
• Molar Refractivity: 105.6974 cm^3
• Polarizability: 37.078228 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0