{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase编号: 625776
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(noc1CNCCc1nc(n[nH]1)c1cnccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N7O/c1-13-5-2-3-7-15(13)19-23-17(27-26-19)12-21-10-8-16-22-18(25-24-16)14-6-4-9-20-11-14/h2-7,9,11,21H,8,10,12H2,1H3,(H,22,24,25)
• InChIKey: SQXROBXWFWVDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• 别名: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.506967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4440109
• LogD (pH = 7.4): 2.970888
• Log P: 3.2130895
• 摩尔折射率: 124.4561 cm^3
• 极化性: 39.3482 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.97
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 7