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

• ChemBase ID: 687348
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C21H19FN6O/c22-16-6-4-14(5-7-16)17-11-24-26-19(17)15-3-1-9-27(12-15)20(29)18-13-28-10-2-8-23-21(28)25-18/h2,4-8,10-11,13,15H,1,3,9,12H2,(H,24,26)
• InChIKey: QCCPXRZGFNGTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7399641
• LogD (pH = 7.4): 1.7400413
• Log P: 1.7400422
• Molar Refractivity: 108.9707 cm^3
• Polarizability: 40.735283 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: 1.59
• LOG S: -3.4
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3