N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 571940
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Cn1c(=O)cccc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C16H19F3N4O2/c1-11(9-23-13(16(17,18)19)7-12(2)21-23)8-20-14(24)10-22-6-4-3-5-15(22)25/h3-7,11H,8-10H2,1-2H3,(H,20,24)
• InChIKey: YTBXDJQEIQXZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.739605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.832986
• LogD (pH = 7.4): 0.8333341
• Log P: 0.83333874
• 摩尔折射率: 98.4624 cm^3
• 极化性: 31.582142 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7