6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 552888
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c12c(N3CCC(c4c(cn[nH]4)c4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H19N7/c1-2-4-13(5-3-1)15-10-24-25-16(15)14-6-8-26(9-7-14)19-17-18(21-11-20-17)22-12-23-19/h1-5,10-12,14H,6-9H2,(H,24,25)(H,20,21,22,23)
• InChIKey: OXZWBTSCYNDVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3583782
• LogD (pH = 7.4): 2.4657667
• Log P: 2.470603
• Molar Refractivity: 101.8912 cm^3
• Polarizability: 39.100452 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: 3.61
• LOG S: -4.8
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3