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

• ChemBase编号: 438705
• 分子式: C11H13F3N4O3
• 平均质量: 306.2411296
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.033849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3916953
• LogD (pH = 7.4): -2.7161913
• Log P: -2.3857465
• 摩尔折射率: 65.9764 cm^3
• 极化性: 23.90146 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -4.31
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2