3-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 744214
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1CCc1n[nH]c2c1CCCC2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H20N4O2/c1-2-4-12-11(3-1)13(18-17-12)5-6-14-16-15(19-21-14)10-7-8-20-9-10/h10H,1-9H2,(H,17,18)
• InChIKey: LLZCWGUHMSZEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 16.17137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1041946
• LogD (pH = 7.4): 2.1060622
• Log P: 2.106086
• 摩尔折射率: 79.8351 cm^3
• 极化性: 29.148651 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 1.52
• LOG S: -2.59
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4