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

• ChemBase编号: 416731
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-11-9-19(10-14-18-17-12(2)20(11)14)15(21)6-5-13-4-3-7-16-8-13/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: GTWKNWPJCRAFOH-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-(pyridin-3-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-(pyridin-3-yl)propan-1-one
• 别名: 3,5-dimethyl-7-(3-pyridin-3-ylpropanoyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3035722
• LogD (pH = 7.4): -0.21251948
• Log P: -0.21119137
• 摩尔折射率: 80.3231 cm^3
• 极化性: 30.101187 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -1.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3