4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 541743
• Molecular Formular: C17H18F2N4O3
• Molecular Mass: 364.3466264
• Monoisotopic Mass: 364.1346969
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C17H18F2N4O3/c1-26-13-4-2-12(3-5-13)10-21-8-9-22(11-15(21)24)16(25)14-6-7-20-23(14)17(18)19/h2-7,17H,8-11H2,1H3
• InChIKey: BROQYSRGJDBVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40242
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.059524
• LogD (pH = 7.4): 1.0595274
• Log P: 1.0595274
• Molar Refractivity: 100.5266 cm^3
• Polarizability: 33.22909 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.7
• LOG S: -2.57
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5