4-{5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 461399
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C16H18N4O2/c21-13-5-1-10(2-6-13)14-7-15(19-18-14)16(22)20-11-3-4-12(20)9-17-8-11/h1-2,5-7,11-12,17,21H,3-4,8-9H2,(H,18,19)/t11-,12+
• InChIKey: ILCNFZDETAJKPC-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 4-{5-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.152155
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1927187
• LogD (pH = 7.4): 0.53106683
• Log P: 0.8960658
• Molar Refractivity: 82.8766 cm^3
• Polarizability: 32.641914 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.69
• LOG S: -1.52
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2