7-fluoro-2-methyl-3-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 357725
• 分子式: C16H12FN5O
• 平均质量: 309.2977832
• 单一同位素质量: 309.10258825
• SMILES: c1(nc(on1)Cc1c([nH]c2c1cccc2F)C)c1nccnc1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)c1cnccn1)cccc2F
• InChI: InChI=1S/C16H12FN5O/c1-9-11(10-3-2-4-12(17)15(10)20-9)7-14-21-16(22-23-14)13-8-18-5-6-19-13/h2-6,8,20H,7H2,1H3
• InChIKey: PGGOIZUEZROJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-3-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC传统名: 7-fluoro-2-methyl-3-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• 别名: 7-fluoro-2-methyl-3-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.380633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5053697
• LogD (pH = 7.4): 2.50537
• Log P: 2.50537
• 摩尔折射率: 93.0146 cm^3
• 极化性: 31.92341 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3