1-ethyl-6,7,8-trifluoro-3-(1-methyl-1H-1,2,4-triazol-5-yl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 468531
• 分子式: C14H11F3N4O
• 平均质量: 308.2585496
• 单一同位素质量: 308.08849565
• SMILES: c1(c2ncnn2C)c(=O)c2c(n(c1)CC)c(c(c(c2)F)F)F
• Canonical SMILES: CCn1cc(c(=O)c2c1c(F)c(F)c(c2)F)c1ncnn1C
• InChI: InChI=1S/C14H11F3N4O/c1-3-21-5-8(14-18-6-19-20(14)2)13(22)7-4-9(15)10(16)11(17)12(7)21/h4-6H,3H2,1-2H3
• InChIKey: JOCOQPWDGAJPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6,7,8-trifluoro-3-(1-methyl-1H-1,2,4-triazol-5-yl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-ethyl-6,7,8-trifluoro-3-(2-methyl-1,2,4-triazol-3-yl)quinolin-4-one
• 别名: 1-ethyl-6,7,8-trifluoro-3-(1-methyl-1H-1,2,4-triazol-5-yl)quinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.357749
• LogD (pH = 7.4): 2.3577492
• Log P: 2.3577492
• 摩尔折射率: 86.6581 cm^3
• 极化性: 26.38237 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.02
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2