4-[5-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 466990
• 分子式: C16H13F3N6O2
• 平均质量: 378.3086296
• 单一同位素质量: 378.10520835
• SMILES: c1(nc(nn1CC(F)(F)F)c1ccc(C(=O)N)cc1)c1c(=O)[nH]c(nc1)C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)c1cnc([nH]c1=O)C)CC(F)(F)F
• InChI: InChI=1S/C16H13F3N6O2/c1-8-21-6-11(15(27)22-8)14-23-13(24-25(14)7-16(17,18)19)10-4-2-9(3-5-10)12(20)26/h2-6H,7H2,1H3,(H2,20,26)(H,21,22,27)
• InChIKey: UZCYCDCSZABBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.315645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7618879
• LogD (pH = 7.4): 1.7172387
• Log P: 1.762495
• 摩尔折射率: 111.2961 cm^3
• 极化性: 32.647324 Å^3
• 极化表面积: 115.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 5