3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine

• ChemBase ID: 760865
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C20H23N5O/c1-2-14-10-23-24-19(14)17-7-4-8-25(13-17)20(26)16-6-3-5-15(9-16)18-11-21-22-12-18/h3,5-6,9-12,17H,2,4,7-8,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ITBAGNUJBLVQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6393955
• LogD (pH = 7.4): 2.6396122
• Log P: 2.639615
• Molar Refractivity: 103.7243 cm^3
• Polarizability: 39.404716 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.58
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4