(3aS,6aS)-5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

• ChemBase编号: 184627
• 分子式: C17H13N5O3
• 平均质量: 335.31682
• 单一同位素质量: 335.1018393
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)c2ccc(cc2)C)NN=C1C(=O)c1nccnc1
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C(=NN2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H13N5O3/c1-9-2-4-10(5-3-9)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-6-7-19-11/h2-8,12,14,21H,1H3/t12-,14+/m1/s1
• InChIKey: HXIGSLWCINYCRJ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
• IUPAC传统名: (3aS,6aS)-5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-1H,3aH,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione

登记号

• PubChem SID: 164240537
• PubChem CID: 928732

理论计算性质

• Acid pKa: 5.680788
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6557936
• LogD (pH = 7.4): -0.7030539
• Log P: 0.8735079
• 摩尔折射率: 96.7115 cm^3
• 极化性: 33.023907 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds