5-{3-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 610997
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(c2cc(n[nH]2)c2ccc(OCC(C)C)cc2)onc1C1COCC1
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)10-25-15-5-3-13(4-6-15)16-9-17(22-21-16)19-20-18(23-26-19)14-7-8-24-11-14/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: UJWWJWLRTWTTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{5-[4-(2-methylpropoxy)phenyl]-2H-pyrazol-3-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-(4-isobutoxyphenyl)-1H-pyrazol-5-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.17452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6414762
• LogD (pH = 7.4): 3.634543
• Log P: 3.641576
• 摩尔折射率: 108.9323 cm^3
• 极化性: 38.768204 Å^3
• 极化表面积: 86.06 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 6