1-methyl-5-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 709677
• 分子式: C14H10F3N5O3
• 平均质量: 353.2561096
• 单一同位素质量: 353.07357387
• SMILES: c1(c2n(ncn2)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1c1ncnn1c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C14H10F3N5O3/c1-21-6-10(12(23)20-13(21)24)11-18-7-19-22(11)8-2-4-9(5-3-8)25-14(15,16)17/h2-7H,1H3,(H,20,23,24)
• InChIKey: MTNJZWFHDAFFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-{2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl}-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.528701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2443879
• LogD (pH = 7.4): 2.241248
• Log P: 2.2444282
• 摩尔折射率: 75.4014 cm^3
• 极化性: 29.294441 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 1.43
• LOG S: -3.0
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4