6-methyl-4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 652924
• 分子式: C15H13F3N4O
• 平均质量: 322.2851296
• 单一同位素质量: 322.10414572
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)c1c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C15H13F3N4O/c1-8-3-4-12-10(5-8)11(6-13(23)20-12)14-19-9(2)21-22(14)7-15(16,17)18/h3-6H,7H2,1-2H3,(H,20,23)
• InChIKey: MBCAJVAWQQUOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one
• 别名: 6-methyl-4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.726844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3290985
• LogD (pH = 7.4): 3.3291008
• Log P: 3.329101
• 摩尔折射率: 101.5023 cm^3
• 极化性: 28.151222 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.92
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3