3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 835740
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C21H19FN6O/c22-16-6-4-14(5-7-16)17-12-24-25-20(17)15-3-1-9-27(13-15)21(29)18-11-19-23-8-2-10-28(19)26-18/h2,4-8,10-12,15H,1,3,9,13H2,(H,24,25)
• InChIKey: JSFLDHDFEZZADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5856533
• LogD (pH = 7.4): 2.585719
• Log P: 2.58572
• Molar Refractivity: 117.9547 cm^3
• Polarizability: 40.71601 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.97
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3