N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 594448
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)Cn1c(=O)c(C(F)(F)F)ccc1)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c1-10-15(12(3)23(5)21-10)11(2)22(4)14(25)9-24-8-6-7-13(16(24)26)17(18,19)20/h6-8,11H,9H2,1-5H3
• InChIKey: AIZUNFVZPXJHET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.24955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0167564
• LogD (pH = 7.4): 1.0187229
• Log P: 1.018748
• 摩尔折射率: 103.6078 cm^3
• 极化性: 33.256454 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5