3-(2-methoxyethyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 645140
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(c2nc(no2)CCOC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1onc(n1)CCOC)C
• InChI: InChI=1S/C12H18N4O2/c1-4-6-16-8-10(9(2)14-16)12-13-11(15-18-12)5-7-17-3/h8H,4-7H2,1-3H3
• InChIKey: IORKSLILDFVUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(3-methyl-1-propylpyrazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-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): 1.7044958
• LogD (pH = 7.4): 1.7046357
• Log P: 1.7046375
• 摩尔折射率: 90.3204 cm^3
• 极化性: 25.90902 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.62
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6