5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 448250
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(ncnn1CC)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C17H24N4O2/c1-4-21-16(18-12-19-21)11-20-9-8-13(10-20)14-6-5-7-15(22-2)17(14)23-3/h5-7,12-13H,4,8-11H2,1-3H3
• InChIKey: VMRBVLPVDCSVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1,2,4-triazole
• 别名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09035017
• LogD (pH = 7.4): 1.505819
• Log P: 1.6751891
• 摩尔折射率: 101.7878 cm^3
• 极化性: 34.415966 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 1.74
• LOG S: -1.99
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6