3-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 850630
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H15F3N4O/c1-2-5-9-8-11(21-20-9)13(22)19-12(14(15,16)17)10-6-3-4-7-18-10/h3-4,6-8,12H,2,5H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OGGYGYPHXFNONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.828726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.295075
• LogD (pH = 7.4): 2.2892005
• Log P: 2.3035471
• 摩尔折射率: 74.5463 cm^3
• 极化性: 27.179188 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6