1-methyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 438705
• Molecular Formular: C11H13F3N4O3
• Molecular Mass: 306.2411296
• Monoisotopic Mass: 306.09397496
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N4O3/c1-17-2-3-18(5-7(17)10(20)21)9(19)6-4-8(16-15-6)11(12,13)14/h4,7H,2-3,5H2,1H3,(H,15,16)(H,20,21)
• InChIKey: ZUCACOVUQZDURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.033849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3916953
• LogD (pH = 7.4): -2.7161913
• Log P: -2.3857465
• Molar Refractivity: 65.9764 cm^3
• Polarizability: 23.90146 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -4.31
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2