5-methoxy-2-[3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,4-dihydropyridin-4-one

• ChemBase编号: 495501
• 分子式: C15H13F3N4O2S
• 平均质量: 370.3495296
• 单一同位素质量: 370.07113134
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(F)(F)F)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1nc(nn1CC(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C15H13F3N4O2S/c1-24-12-7-19-10(6-11(12)23)14-20-13(5-9-3-2-4-25-9)21-22(14)8-15(16,17)18/h2-4,6-7H,5,8H2,1H3,(H,19,23)
• InChIKey: PRIYRCLERUYLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-[3-(2-thienylmethyl)-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: 10.098896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.465863
• LogD (pH = 7.4): 2.465045
• Log P: 2.4658744
• 摩尔折射率: 99.2591 cm^3
• 极化性: 31.192747 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6