1-{2-[3-(furan-2-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: 486059
• 分子式: C14H12F3N5O3
• 平均质量: 355.2719896
• 单一同位素质量: 355.08922393
• SMILES: c1(nc(n(n1)CC(F)(F)F)CCn1c(=O)[nH]c(=O)cc1)c1occc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1nc(nn1CC(F)(F)F)c1ccco1
• InChI: InChI=1S/C14H12F3N5O3/c15-14(16,17)8-22-10(18-12(20-22)9-2-1-7-25-9)3-5-21-6-4-11(23)19-13(21)24/h1-2,4,6-7H,3,5,8H2,(H,19,23,24)
• InChIKey: XUEQGOVBFHHWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(furan-2-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-(furan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(2-furyl)-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: 9.012108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.793988
• LogD (pH = 7.4): 1.7837323
• Log P: 1.7941225
• 摩尔折射率: 100.8346 cm^3
• 极化性: 29.109179 Å^3
• 极化表面积: 93.26 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: 0.82
• LOG S: -2.49
• 极化表面积: 98.71 Å^2
• 可自由旋转的化学键: 6