N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 777168
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cn1cc(ccc1=O)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N5O2/c1-3-22-13(18-8-19-22)9(2)20-11(23)7-21-6-10(14(15,16)17)4-5-12(21)24/h4-6,8-9H,3,7H2,1-2H3,(H,20,23)
• InChIKey: NUCCYWKEVJBVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.073834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20755512
• LogD (pH = 7.4): 0.20751326
• Log P: 0.20759527
• 摩尔折射率: 92.2196 cm^3
• 极化性: 28.99566 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.19
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5