N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 767226
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H17F3N4O/c1-9-10(2)21-22(11(9)3)8-13(23)20-14(15(16,17)18)12-5-4-6-19-7-12/h4-7,14H,8H2,1-3H3,(H,20,23)
• InChIKey: WDYXYNYUVMPPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.06

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.046367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5983994
• LogD (pH = 7.4): 1.6523658
• Log P: 1.6618395
• 摩尔折射率: 90.1233 cm^3
• 极化性: 29.034714 Å^3
• 极化表面积: 59.81 Å^2