2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 703227
• 分子式: C14H13F3N4O4
• 平均质量: 358.2726296
• 单一同位素质量: 358.08888958
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC(F)(F)F)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCC(F)(F)F
• InChI: InChI=1S/C14H13F3N4O4/c1-8-19-20(5-12(22)18-6-14(15,16)17)13(23)21(8)9-2-3-10-11(4-9)25-7-24-10/h2-4H,5-7H2,1H3,(H,18,22)
• InChIKey: XGIITCRUXAPSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.132103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0184089
• LogD (pH = 7.4): 1.0114412
• Log P: 1.0184987
• 摩尔折射率: 76.7571 cm^3
• 极化性: 28.89733 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5