2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide

• ChemBase编号: 317355
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C(=O)Nc2c(F)cccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C18H22FN5O3/c1-3-24-15(21-22(2)18(24)27)12-8-10-23(11-9-12)17(26)16(25)20-14-7-5-4-6-13(14)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,25)
• InChIKey: FLKXLYZJUWBONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
• IUPAC传统名: 2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
• 别名: 2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.056009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4944084
• LogD (pH = 7.4): 1.4935098
• Log P: 1.4944198
• 摩尔折射率: 97.9937 cm^3
• 极化性: 36.23745 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.34
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4