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

• ChemBase编号: 423053
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cc(OC(F)(F)F)ccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-8-12(9(2)22-21-8)13(19)14(23)20-7-10-4-3-5-11(6-10)24-15(16,17)18/h3-6,13H,7,19H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XIOBSJSECRQKGU-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-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.257687
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13586123
• LogD (pH = 7.4): 1.7035453
• Log P: 1.9963875
• 摩尔折射率: 78.1917 cm^3
• 极化性: 30.387516 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5