5-(methoxymethyl)-3-[(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 788129
• 分子式: C20H17N7O2
• 平均质量: 387.39468
• 单一同位素质量: 387.14437282
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(on2)COC)c2n(nc1)cccn2
• Canonical SMILES: COCc1onc(n1)Cn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C20H17N7O2/c1-28-12-17-24-16(25-29-17)11-26-13-22-18(14-6-3-2-4-7-14)19(26)15-10-23-27-9-5-8-21-20(15)27/h2-10,13H,11-12H2,1H3
• InChIKey: LQLBVSOQLXBSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-[(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(methoxymethyl)-3-[(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2881372
• LogD (pH = 7.4): 2.365188
• Log P: 2.366277
• 摩尔折射率: 117.0365 cm^3
• 极化性: 41.934994 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: 1.31
• LOG S: -3.15
• 极化表面积: 96.16 Å^2
• 可自由旋转的化学键: 6