1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 761558
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H23N5O/c1-2-14-5-7-15(8-6-14)18-12-19(24-23-18)20(26)25-11-3-4-16(13-25)17-9-10-21-22-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GSGDNXAMXUZGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.407648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.945234
• LogD (pH = 7.4): 2.941322
• Log P: 2.9454665
• Molar Refractivity: 103.2298 cm^3
• Polarizability: 39.412086 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: 1.89
• LOG S: -3.36
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4