ethyl 3-[(3-chlorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 658123
• Molecular Formular: C22H23ClN4O3
• Molecular Mass: 426.89602
• Monoisotopic Mass: 426.1458683
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn2c1nccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O3/c1-2-30-21(29)22(13-16-6-3-7-17(23)12-16)8-4-10-26(15-22)20(28)18-14-25-27-11-5-9-24-19(18)27/h3,5-7,9,11-12,14H,2,4,8,10,13,15H2,1H3
• InChIKey: PKTVBOVVJWMOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4211133
• LogD (pH = 7.4): 3.4211168
• Log P: 3.4211168
• Molar Refractivity: 124.3928 cm^3
• Polarizability: 43.341698 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.0
• LOG S: -3.59
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4