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

• ChemBase编号: 337338
• 分子式: C19H15N7O2
• 平均质量: 373.3681
• 单一同位素质量: 373.12872276
• SMILES: c1(c2nc(c3nnn(c3)Cc3ccc(cc3)OC)on2)nc2n(c1)cccc2
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C19H15N7O2/c1-27-14-7-5-13(6-8-14)10-26-12-16(22-24-26)19-21-18(23-28-19)15-11-25-9-3-2-4-17(25)20-15/h2-9,11-12H,10H2,1H3
• InChIKey: KGEXUMPBFHAVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazole
• 别名: 2-{5-[1-(4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2628446
• LogD (pH = 7.4): 3.311303
• Log P: 3.3119588
• 摩尔折射率: 134.6574 cm^3
• 极化性: 38.809513 Å^3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 5