1-{3-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 713398
• 分子式: C15H16F3N7O
• 平均质量: 367.3290496
• 单一同位素质量: 367.13684283
• SMILES: n1(c(nc(n1)CCOC)c1cc(n2nnnc2C)ccc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1cccc(c1)n1nnnc1C)CC(F)(F)F
• InChI: InChI=1S/C15H16F3N7O/c1-10-20-22-23-25(10)12-5-3-4-11(8-12)14-19-13(6-7-26-2)21-24(14)9-15(16,17)18/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: ZAUHCXRRXVGRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{3-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{3-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.34801
• LogD (pH = 7.4): 2.3480527
• Log P: 2.3480535
• 摩尔折射率: 111.84 cm^3
• 极化性: 32.707787 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7