1-cyclohexyl-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 669517
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ncn1)C1CCCCC1)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-20-10-9-18-8-7-13(11-18)15-16-12-17-19(15)14-5-3-2-4-6-14/h12-14H,2-11H2,1H3
• InChIKey: XGXXBKAGUXBZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94006145
• LogD (pH = 7.4): 0.83111876
• Log P: 1.7879106
• 摩尔折射率: 91.6052 cm^3
• 极化性: 30.796381 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.42
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5