1-{2-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 619554
• 分子式: C15H13F3N6O2
• 平均质量: 366.2979296
• 单一同位素质量: 366.10520835
• SMILES: n1c(nn(c1CCn1c(=O)[nH]c(=O)cc1)CC(F)(F)F)c1ccncc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C15H13F3N6O2/c16-15(17,18)9-24-11(3-7-23-8-4-12(25)21-14(23)26)20-13(22-24)10-1-5-19-6-2-10/h1-2,4-6,8H,3,7,9H2,(H,21,25,26)
• InChIKey: ALPIOZQQBPAAKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.012109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5034761
• LogD (pH = 7.4): 1.4943546
• Log P: 1.5047593
• 摩尔折射率: 106.2868 cm^3
• 极化性: 31.205667 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.53
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6