ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(1H-1,3-benzodiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 316292
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(c2nc3c([nH]2)cccc3)ncc1C(=O)OCC)CN1C2CC(C1)CC2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CC2CC1CC2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-27-19(26)15-10-21-25(20-22-16-5-3-4-6-17(16)23-20)18(15)12-24-11-13-7-8-14(24)9-13/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,22,23)
• InChIKey: NMYCMQGMWCUMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(1H-1,3-benzodiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(1H-1,3-benzodiazol-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.192673
• LogD (pH = 7.4): 2.7855926
• Log P: 3.0528286
• Molar Refractivity: 102.5498 cm^3
• Polarizability: 40.2705 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.78
• LOG S: -3.72
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4