1,3-dimethyl-6-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 674878
• 分子式: C15H13F3N6O2
• 平均质量: 366.2979296
• 单一同位素质量: 366.10520835
• SMILES: c1(c2n(c(=O)n(c(=O)c2)C)C)nc(nn1CC(F)(F)F)c1ccncc1
• Canonical SMILES: O=c1cc(n(c(=O)n1C)C)c1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C15H13F3N6O2/c1-22-10(7-11(25)23(2)14(22)26)13-20-12(9-3-5-19-6-4-9)21-24(13)8-15(16,17)18/h3-7H,8H2,1-2H3
• InChIKey: BCQBGZWKMRWGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[5-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0249294
• LogD (pH = 7.4): 1.0260284
• Log P: 1.0260423
• 摩尔折射率: 107.7048 cm^3
• 极化性: 31.272062 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 87.6 Å^2
• 可自由旋转的化学键: 4