2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 756892
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-3-17-18-9-6-10-22(18)11-12-23(17)19(25)13-24-20(26)16-8-5-4-7-15(16)14(2)21-24/h4-10,17H,3,11-13H2,1-2H3
• InChIKey: SJSNDBPIOXQMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.508829
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8927099
• LogD (pH = 7.4): 1.8927099
• Log P: 1.8927099
• 摩尔折射率: 99.7126 cm^3
• 极化性: 37.50064 Å^3
• 极化表面积: 57.91 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.12
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3