6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-9H-purine

• ChemBase ID: 721963
• Molecular Formular: C19H18FN7
• Molecular Mass: 363.3915232
• Monoisotopic Mass: 363.16077183
• SMILES: c12c(N3CC(c4c(c5ccc(cc5)F)cn[nH]4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H18FN7/c20-14-5-3-12(4-6-14)15-8-25-26-16(15)13-2-1-7-27(9-13)19-17-18(22-10-21-17)23-11-24-19/h3-6,8,10-11,13H,1-2,7,9H2,(H,25,26)(H,21,22,23,24)
• InChIKey: HBOXNVMPSNMHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-9H-purine
• Synonyms: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5435143
• LogD (pH = 7.4): 2.650053
• Log P: 2.6548617
• Molar Refractivity: 102.0088 cm^3
• Polarizability: 38.736153 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.55
• LOG S: -4.88
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3