N-(5-methyl-1,2-oxazol-3-yl)-1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 674353
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)C(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C(=O)Nc1noc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-14-12-17(10-11-22-14)27-20(21(28)24-19-13-15(2)29-26-19)23-18(25-27)9-8-16-6-4-3-5-7-16/h3-7,10-13H,8-9H2,1-2H3,(H,24,26,28)
• InChIKey: NNOBVONPXNNLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpyridin-4-yl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
• 别名: N-(5-methylisoxazol-3-yl)-1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.668754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2755184
• LogD (pH = 7.4): 3.2350304
• Log P: 3.6242628
• 摩尔折射率: 111.8916 cm^3
• 极化性: 40.888756 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.17
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6