1-{5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 838339
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)cc(n[nH]1)C(=O)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13(24)14-11-15(21-20-14)18(25)22-9-10-23(19(2,3)12-22)16-7-5-6-8-17(16)26-4/h5-8,11H,9-10,12H2,1-4H3,(H,20,21)
• InChIKey: WWMPESHJXCDINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8352523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7144505
• LogD (pH = 7.4): 1.5847279
• Log P: 1.7166414
• Molar Refractivity: 100.5943 cm^3
• Polarizability: 37.320065 Å^3
• Polar Surface Area: 78.53 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: 0.11
• LOG S: -3.2
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4