3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 819968
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: n1(c(nc(n1)Cc1cc(c(cc1)OC)OC)c1[nH]ccc1)CC(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1ccc[nH]1)CC(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-25-13-6-5-11(8-14(13)26-2)9-15-22-16(12-4-3-7-21-12)24(23-15)10-17(18,19)20/h3-8,21H,9-10H2,1-2H3
• InChIKey: KYJLIUFFCUPEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 14.698267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4971657
• LogD (pH = 7.4): 3.497187
• Log P: 3.4971874
• 摩尔折射率: 111.5962 cm^3
• 极化性: 33.501022 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7