N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 818814
• 分子式: C16H12FN5O
• 平均质量: 309.2977832
• 单一同位素质量: 309.10258825
• SMILES: n1c(noc1CNc1nc2[nH]ccc2cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H12FN5O/c17-12-4-1-10(2-5-12)16-21-14(23-22-16)9-19-13-6-3-11-7-8-18-15(11)20-13/h1-8H,9H2,(H2,18,19,20)
• InChIKey: XPLFPRNOSHFGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.501756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.973463
• LogD (pH = 7.4): 3.5917237
• Log P: 3.6104934
• 摩尔折射率: 95.6307 cm^3
• 极化性: 31.593458 Å^3
• 极化表面积: 79.63 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: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.29
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4