1-(furan-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase ID: 625146
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C(=O)(C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1occc1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-14-6-8-15(9-7-14)17-12-22-23-19(17)16-4-2-10-24(13-16)21(26)20(25)18-5-3-11-27-18/h3,5-9,11-12,16H,2,4,10,13H2,1H3,(H,22,23)
• InChIKey: HOSFMUUYWARXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8107014
• LogD (pH = 7.4): 2.810767
• Log P: 2.8107677
• Molar Refractivity: 102.7683 cm^3
• Polarizability: 39.72825 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.76
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4