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

• ChemBase编号: 523748
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CC1=C(CCC1=O)c1ccccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-13-11-23(12-19-22-21-14(2)24(13)19)20(26)10-17-16(8-9-18(17)25)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
• InChIKey: NWZHAUHUFLZFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-(2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one
• 别名: 2-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 17.087946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0276741
• LogD (pH = 7.4): 1.0281374
• Log P: 1.0281433
• 摩尔折射率: 100.2536 cm^3
• 极化性: 37.53336 Å^3
• 极化表面积: 68.09 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: 1.52
• LOG S: -3.05
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3