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

• ChemBase编号: 525082
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N7O2/c26-18(15-12-25(24-22-15)13-6-2-1-3-7-13)20-11-9-16-21-17(23-27-16)14-8-4-5-10-19-14/h1-8,10,12H,9,11H2,(H,20,26)
• InChIKey: WHLFADZZHHRVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.63241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2766452
• LogD (pH = 7.4): 2.2766223
• Log P: 2.2766457
• 摩尔折射率: 108.5171 cm^3
• 极化性: 37.165806 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.97
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6