(1S,6R)-9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 556575
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H22N4O2/c1-2-12-3-5-13(6-4-12)16-10-17(22-21-16)19(25)23-14-7-8-15(23)11-20-18(24)9-14/h3-6,10,14-15H,2,7-9,11H2,1H3,(H,20,24)(H,21,22)/t14-,15+/m1/s1
• InChIKey: LEQSSIJROBQKGK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3988285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9719516
• LogD (pH = 7.4): 1.9677985
• Log P: 1.9720253
• Molar Refractivity: 95.3164 cm^3
• Polarizability: 37.167847 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.7
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3