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

• ChemBase编号: 559683
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N7O2/c1-11-9-23(10-14-21-20-12(2)24(11)14)16(25)4-3-15-19-17(22-26-15)13-5-7-18-8-6-13/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: VLPPULOJVHENPU-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}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3,5-dimethyl-7-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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): -0.06813663
• LogD (pH = 7.4): -0.06712441
• Log P: -0.0671115
• 摩尔折射率: 105.7757 cm^3
• 极化性: 35.536667 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.24
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4