5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 395560
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(c2c(n[nH]c2)C2CCCCC2)onc1C1COCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H20N4O2/c1-2-4-10(5-3-1)13-12(8-16-18-13)15-17-14(19-21-15)11-6-7-20-9-11/h8,10-11H,1-7,9H2,(H,16,18)
• InChIKey: SDRYNZTYKNEQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Log P: 2.8707142
• 摩尔折射率: 89.8769 cm^3
• 极化性: 30.052565 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.843148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8705783
• LogD (pH = 7.4): 2.8691633

Provided by Chembridge

• Log P: 2.77
• LOG S: -3.66
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1