N,5-dimethyl-2-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-4-carboxamide

• ChemBase编号: 359020
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N6O2/c1-13-17(24-18(22-13)14-8-4-3-5-9-14)20(27)26(2)12-16-23-19(25-28-16)15-10-6-7-11-21-15/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: UGRHFXWXEYRDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-2-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-4-carboxamide
• 别名: N,5-dimethyl-2-phenyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.563722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8762105
• LogD (pH = 7.4): 2.882115
• Log P: 2.8824496
• 摩尔折射率: 125.2018 cm^3
• 极化性: 39.79188 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5