1-ethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 314133
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: c1(nn(cc1)CC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCn1ccc(n1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C13H13F3N4O/c1-2-20-7-5-10(19-20)12(21)18-11(13(14,15)16)9-4-3-6-17-8-9/h3-8,11H,2H2,1H3,(H,18,21)
• InChIKey: YBAJULQNJUHGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0657015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6786914
• LogD (pH = 7.4): 1.7389055
• Log P: 1.7397445
• 摩尔折射率: 80.8891 cm^3
• 极化性: 25.37539 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.0
• LOG S: -0.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5