2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 522648
• 分子式: C15H16F4N4O
• 平均质量: 344.3073528
• 单一同位素质量: 344.12602403
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cc(C(F)(F)F)ccc1F)N
• Canonical SMILES: Fc1ccc(cc1CNC(=O)C(c1c(C)n[nH]c1C)N)C(F)(F)F
• InChI: InChI=1S/C15H16F4N4O/c1-7-12(8(2)23-22-7)13(20)14(24)21-6-9-5-10(15(17,18)19)3-4-11(9)16/h3-5,13H,6,20H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FTMRLQGYLSTJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.71813
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.27465716
• LogD (pH = 7.4): 1.2928405
• Log P: 1.5858263
• 摩尔折射率: 81.3115 cm^3
• 极化性: 29.443838 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4