5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 842575
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c2nc(no2)CC2OCCC2)n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)c1onc(n1)CC1CCCO1)C
• InChI: InChI=1S/C13H18N4O2/c1-3-9-7-11(17(2)15-9)13-14-12(16-19-13)8-10-5-4-6-18-10/h7,10H,3-6,8H2,1-2H3
• InChIKey: IEKIWHCWJFGFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-ethyl-2-methylpyrazol-3-yl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8219788
• LogD (pH = 7.4): 1.8220252
• Log P: 1.8220258
• 摩尔折射率: 92.7634 cm^3
• 极化性: 27.018614 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.1
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4