1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 345564
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCCc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H21N7O2/c1-12-10-24(11-15-22-21-13(2)25(12)15)17(26)5-3-4-16-20-18(23-27-16)14-6-8-19-9-7-14/h6-9,12H,3-5,10-11H2,1-2H3
• InChIKey: UVEJADDQKDJVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 3,5-dimethyl-7-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35210237
• LogD (pH = 7.4): 0.35311478
• Log P: 0.3531277
• 摩尔折射率: 110.3767 cm^3
• 极化性: 37.369286 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5