2-{5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 687735
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H23N3O2/c24-19-4-2-1-3-14(19)17-9-18(22-21-17)20(25)23-10-15-12-5-6-13(8-7-12)16(15)11-23/h1-4,9,12-13,15-16,24H,5-8,10-11H2,(H,21,22)/t12-,13+,15-,16+
• InChIKey: AYPHPGRQQPDSDT-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-{5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8961785
• LogD (pH = 7.4): 2.8797529
• Log P: 2.8964005
• Molar Refractivity: 96.4188 cm^3
• Polarizability: 37.762447 Å^3
• Polar Surface Area: 69.22 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: 1.61
• LOG S: -2.46
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2