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

• ChemBase编号: 699631
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C(=O)(C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-22-10-5-8-16(22)17(24)19(25)23-11-9-14-15(12-23)21-18(20-14)13-6-3-2-4-7-13/h2-8,10H,9,11-12H2,1H3,(H,20,21)
• InChIKey: BRXMLBHNCJASMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5622865
• LogD (pH = 7.4): 1.7938696
• Log P: 1.7978917
• 摩尔折射率: 104.8486 cm^3
• 极化性: 36.204582 Å^3
• 极化表面积: 70.99 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: 0.54
• LOG S: -2.1
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3