(3S,4S)-4-(naphthalen-2-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-ol

• ChemBase ID: 856356
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnn2c1[nH]cc2
• InChI: InChI=1S/C21H20N4O2/c26-19-13-24(21(27)18-12-23-25-10-8-22-20(18)25)9-7-17(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,8,10-12,17,19,22,26H,7,9,13H2/t17-,19+/m0/s1
• InChIKey: LLNQGUSPAGAFGE-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.423374
• LogD (pH = 7.4): 2.4233742
• Log P: 2.4233742
• Molar Refractivity: 113.1467 cm^3
• Polarizability: 40.016754 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -4.77
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 2