5-methoxy-2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1,4-dihydropyridin-4-one

• ChemBase编号: 449091
• 分子式: C13H15F3N4O2S
• 平均质量: 348.3440096
• 单一同位素质量: 348.0867814
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]cc(c(=O)c1)OC)CC(F)(F)F
• InChI: InChI=1S/C13H15F3N4O2S/c1-22-10-6-17-8(5-9(10)21)12-18-11(3-4-23-2)19-20(12)7-13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,21)
• InChIKey: DKQKSWGVBLELGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-1H-pyridin-4-one
• 别名: 5-methoxy-2-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.101526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7206115
• LogD (pH = 7.4): 1.7197993
• Log P: 1.7206236
• 摩尔折射率: 94.7285 cm^3
• 极化性: 29.656225 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.52
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7