4-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 584796
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C14H16N4O3/c1-9-11-3-2-4-17(11)5-6-18(9)13(20)8-10-7-12(19)15-16-14(10)21/h2-4,7,9H,5-6,8H2,1H3,(H,15,19)(H,16,21)
• InChIKey: LSBRJEDCLLPATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.383552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8605943
• LogD (pH = 7.4): -0.86098856
• Log P: -0.8605892
• 摩尔折射率: 75.4859 cm^3
• 极化性: 28.445877 Å^3
• 极化表面积: 83.44 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.42
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 2