N-[1-(pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 672070
• 分子式: C11H10F3N5O
• 平均质量: 285.2252096
• 单一同位素质量: 285.08374463
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC(c1ccncn1)C
• InChI: InChI=1S/C11H10F3N5O/c1-6(7-2-3-15-5-16-7)17-10(20)8-4-9(19-18-8)11(12,13)14/h2-6H,1H3,(H,17,20)(H,18,19)
• InChIKey: IGQOLVWLDCUKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(pyrimidin-4-yl)ethyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(4-pyrimidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.359551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98603755
• LogD (pH = 7.4): 0.942579
• Log P: 0.986645
• 摩尔折射率: 64.4483 cm^3
• 极化性: 22.854647 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.83
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3