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

• ChemBase编号: 551637
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-11-8-22(9-16-20-19-13(3)24(11)16)17(25)10-23-18(26)15-7-5-4-6-14(15)12(2)21-23/h4-7,11H,8-10H2,1-3H3
• InChIKey: WWMBRZKTFREEMN-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)-4-methyl-1,2-dihydrophthalazin-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)-4-methylphthalazin-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]-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.522076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5128574
• LogD (pH = 7.4): -0.51239413
• Log P: -0.5123882
• 摩尔折射率: 97.491 cm^3
• 极化性: 35.69693 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.77
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2