3-{imidazo[1,2-a]pyridin-2-yl}-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 778974
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c2nc(on2)C(n2c(ncc2)C(C)C)C)nc2n(c1)cccc2
• Canonical SMILES: CC(n1ccnc1C(C)C)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H18N6O/c1-11(2)16-18-7-9-23(16)12(3)17-20-15(21-24-17)13-10-22-8-5-4-6-14(22)19-13/h4-12H,1-3H3
• InChIKey: QNONSTKUQRLEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[1-(2-isopropylimidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 2-{5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3184273
• LogD (pH = 7.4): 3.2568076
• Log P: 3.394396
• 摩尔折射率: 101.5187 cm^3
• 极化性: 34.151722 Å^3
• 极化表面积: 74.04 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: 0
• Log P: 2.84
• LOG S: -3.98
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4