5-phenyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 421023
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: n1c(noc1CCNc1nc(cnn1)c1ccccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N7O/c1-2-5-13(6-3-1)15-12-21-24-18(22-15)20-10-8-16-23-17(25-26-16)14-7-4-9-19-11-14/h1-7,9,11-12H,8,10H2,(H,20,22,24)
• InChIKey: NJQNNHGOMJOYQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.656197
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1107686
• LogD (pH = 7.4): 2.1166322
• Log P: 2.1167078
• 摩尔折射率: 109.9989 cm^3
• 极化性: 37.438858 Å^3
• 极化表面积: 102.51 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: 1.85
• LOG S: -4.31
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 6