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

• ChemBase编号: 527120
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCCn1ncnc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCCn1cncn1
• InChI: InChI=1S/C13H19N7O/c1-10-6-18(7-12-17-16-11(2)20(10)12)13(21)4-3-5-19-9-14-8-15-19/h8-10H,3-7H2,1-2H3
• InChIKey: PTORWQVVBQIPSC-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-(1H-1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3,5-dimethyl-7-[4-(1H-1,2,4-triazol-1-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3315526
• LogD (pH = 7.4): -1.3308473
• Log P: -1.3308382
• 摩尔折射率: 90.1879 cm^3
• 极化性: 28.82892 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -1.48
• LOG S: -1.36
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4