5-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 415236
• 分子式: C18H12ClN7O
• 平均质量: 377.78718
• 单一同位素质量: 377.07918572
• SMILES: c1(c2nc(c3nnn(c3)Cc3ccc(Cl)cc3)on2)nc2n(c1)cccc2
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H12ClN7O/c19-13-6-4-12(5-7-13)9-26-11-15(22-24-26)18-21-17(23-27-18)14-10-25-8-2-1-3-16(25)20-14/h1-8,10-11H,9H2
• InChIKey: QDVAAKKINVWIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl}-3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazole
• 别名: 2-{5-[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0231166
• LogD (pH = 7.4): 4.071575
• Log P: 4.072231
• 摩尔折射率: 132.999 cm^3
• 极化性: 38.165848 Å^3
• 极化表面积: 86.93 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.91
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 4