4-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one

• ChemBase ID: 451571
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-23(2)22(28)24-10-11-26(23)13-17-14-27(18-6-4-3-5-7-18)25-21(17)16-8-9-19-20(12-16)30-15-29-19/h3-9,12,14H,10-11,13,15H2,1-2H3,(H,24,28)
• InChIKey: IULQDHOIDXOSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• Synonyms: 4-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3483527
• LogD (pH = 7.4): 3.3308408
• Log P: 3.3814921
• Molar Refractivity: 113.5352 cm^3
• Polarizability: 45.71921 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.02
• LOG S: -2.88
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4