5-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole

• ChemBase编号: 734494
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c2nc(no2)C2COCC2)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2/c1-8-2-3-11-10(6-8)12(17-16-11)14-15-13(18-20-14)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
• InChIKey: NOMVFUJWDJBRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole
• 别名: 5-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole

理论计算性质

JChem

• Acid pKa: 9.942991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6762736
• LogD (pH = 7.4): 2.675082
• Log P: 2.676289
• 摩尔折射率: 85.0801 cm^3
• 极化性: 29.063305 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.52
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 2