2-{3-[(3,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethan-1-ol

• ChemBase编号: 477390
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: n1(nc(nc1CCO)Cc1cc(c(cc1)OC)OC)CC(F)(F)F
• Canonical SMILES: OCCc1nc(nn1CC(F)(F)F)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H18F3N3O3/c1-23-11-4-3-10(7-12(11)24-2)8-13-19-14(5-6-22)21(20-13)9-15(16,17)18/h3-4,7,22H,5-6,8-9H2,1-2H3
• InChIKey: RGSKYCASXSYVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}ethanol
• 别名: 2-[3-(3,4-dimethoxybenzyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.142433
• LogD (pH = 7.4): 2.1426475
• Log P: 2.1426501
• 摩尔折射率: 92.7006 cm^3
• 极化性: 29.919424 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.641135
• 质子受体: 5
• 质子供体: 1