4-(1H-pyrazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide

• ChemBase编号: 545679
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: C(C(NC(=O)CCCc1c[nH]nc1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)13(11-4-2-6-18-9-11)21-12(22)5-1-3-10-7-19-20-8-10/h2,4,6-9,13H,1,3,5H2,(H,19,20)(H,21,22)
• InChIKey: ZHPKXFKRPBWJAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.046706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6813759
• LogD (pH = 7.4): 1.7332711
• Log P: 1.7427129
• 摩尔折射率: 74.5499 cm^3
• 极化性: 27.439144 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7