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

• ChemBase编号: 491058
• 分子式: C15H13F3N4O
• 平均质量: 322.2851296
• 单一同位素质量: 322.10414572
• SMILES: c1(c2n(nc(n2)C)CC(F)(F)F)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: Cc1nn(c(n1)c1cc2ccccc2n(c1=O)C)CC(F)(F)F
• InChI: InChI=1S/C15H13F3N4O/c1-9-19-13(22(20-9)8-15(16,17)18)11-7-10-5-3-4-6-12(10)21(2)14(11)23/h3-7H,8H2,1-2H3
• InChIKey: OJWBAINWDAHDTP-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9493744
• LogD (pH = 7.4): 2.9493756
• Log P: 2.9493756
• 摩尔折射率: 90.4764 cm^3
• 极化性: 28.293331 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.59
• LOG S: -3.76
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3