1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butane-1,2-dione

• ChemBase ID: 664098
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)C(=O)CC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-2-17(23)18(24)22-9-7-12(8-10-22)15-11-16(21-20-15)13-5-3-4-6-14(13)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,21)
• InChIKey: JSTOJRACASZZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butane-1,2-dione
• IUPAC Traditional name: 1-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}butane-1,2-dione
• Synonyms: 1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxobutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4612803
• LogD (pH = 7.4): 3.4613593
• Log P: 3.4613602
• Molar Refractivity: 94.2287 cm^3
• Polarizability: 37.085346 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.58
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4