4-(2,2-dimethyloxan-4-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 422369
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H24N6O/c1-4-20-11-16-18-14(20)5-7-21-10-13(17-19-21)12-6-8-22-15(2,3)9-12/h10-12H,4-9H2,1-3H3
• InChIKey: LDUYOVMFZHWINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxan-4-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazole
• 别名: 4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80524147
• LogD (pH = 7.4): 0.8059631
• Log P: 0.80597234
• 摩尔折射率: 97.1729 cm^3
• 极化性: 31.726429 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.16
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5