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

• ChemBase编号: 684614
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c2cn(nc2)c2c(OC)cccc2)n(nc1C1CCOCC1)CC
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nc(nn1CC)C1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c1-3-23-19(21-18(22-23)14-8-10-26-11-9-14)15-12-20-24(13-15)16-6-4-5-7-17(16)25-2/h4-7,12-14H,3,8-11H2,1-2H3
• InChIKey: DWSRMHPTXSVGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-[1-(2-methoxyphenyl)pyrazol-4-yl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-3-(tetrahydro-2H-pyran-4-yl)-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): 2.6887264
• LogD (pH = 7.4): 2.6887534
• Log P: 2.6887536
• 摩尔折射率: 122.1857 cm^3
• 极化性: 38.822964 Å^3
• 极化表面积: 66.99 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: 3.2
• LOG S: -4.51
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5