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

• ChemBase编号: 540989
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(n(nc1C1CCOCC1)CC)C(Cn1nccc1)C
• Canonical SMILES: CCn1nc(nc1C(Cn1cccn1)C)C1CCOCC1
• InChI: InChI=1S/C15H23N5O/c1-3-20-15(12(2)11-19-8-4-7-16-19)17-14(18-20)13-5-9-21-10-6-13/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3
• InChIKey: ZLYIWGIGRURMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(oxan-4-yl)-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(oxan-4-yl)-5-[1-(pyrazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-ethyl-5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-3-(tetrahydro-2H-pyran-4-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): 1.8012043
• LogD (pH = 7.4): 1.8015829
• Log P: 1.8015878
• 摩尔折射率: 104.3761 cm^3
• 极化性: 30.731133 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: 0.94
• LOG S: -2.11
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5