1-ethyl-3-(oxan-4-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 770355
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(nn(c1CCc1c(n(nc1C)C)C)CC)C1CCOCC1
• Canonical SMILES: CCn1nc(nc1CCc1c(C)nn(c1C)C)C1CCOCC1
• InChI: InChI=1S/C17H27N5O/c1-5-22-16(7-6-15-12(2)19-21(4)13(15)3)18-17(20-22)14-8-10-23-11-9-14/h14H,5-11H2,1-4H3
• InChIKey: PPZIEXHZHCPNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(oxan-4-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(oxan-4-yl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-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): 1.9703338
• LogD (pH = 7.4): 1.9734913
• Log P: 1.9735316
• 摩尔折射率: 114.6674 cm^3
• 极化性: 34.17237 Å^3
• 极化表面积: 57.76 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: -2.71
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5