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

• ChemBase编号: 580925
• 分子式: C18H14ClN7O
• 平均质量: 379.80306
• 单一同位素质量: 379.09483578
• SMILES: n1c(noc1CCNc1nc(c2cc(Cl)ccc2)cnn1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H14ClN7O/c19-14-5-1-3-12(9-14)15-11-22-25-18(23-15)21-8-6-16-24-17(26-27-16)13-4-2-7-20-10-13/h1-5,7,9-11H,6,8H2,(H,21,23,25)
• InChIKey: WOZNXSXWQWOZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-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: 13.652903
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6749766
• LogD (pH = 7.4): 2.6808207
• Log P: 2.680896
• 摩尔折射率: 114.8037 cm^3
• 极化性: 39.311424 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: 2.56
• LOG S: -5.04
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 6