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

• ChemBase编号: 558982
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(nc(on1)CCNc1oc(nn1)C1CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H14N6O2/c1-2-7-15-10(3-1)12-17-11(22-20-12)6-8-16-14-19-18-13(21-14)9-4-5-9/h1-3,7,9H,4-6,8H2,(H,16,19)
• InChIKey: ZAQOKDMEVYKFJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.471401
• LogD (pH = 7.4): 1.4714007
• Log P: 1.471421
• 摩尔折射率: 90.6279 cm^3
• 极化性: 29.070871 Å^3
• 极化表面积: 102.76 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: 0.45
• LOG S: -2.25
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6