1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase编号: 716629
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(C(=O)C(=O)N2Cc3c([nH]cn3)CC2)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1c(cc2n1cccc2)c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C22H18N4O2/c27-21(22(28)25-11-9-18-19(13-25)24-14-23-18)20-17(15-6-2-1-3-7-15)12-16-8-4-5-10-26(16)20/h1-8,10,12,14H,9,11,13H2,(H,23,24)
• InChIKey: TZLPIRADGYEWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• 别名: 2-oxo-1-(2-phenylindolizin-3-yl)-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.444659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.222143
• LogD (pH = 7.4): 1.7366395
• Log P: 1.7533007
• 摩尔折射率: 107.3104 cm^3
• 极化性: 41.965073 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3