1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,2-dione

• ChemBase编号: 353761
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(=O)CC)C2
• Canonical SMILES: CCC(=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c1-2-14(20)16(21)19-9-8-12-13(10-19)18-15(17-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
• InChIKey: XATUJHBYKPEMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,2-dione
• IUPAC传统名: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,2-dione
• 别名: 1-oxo-1-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butan-2-one

理论计算性质

JChem

• Acid pKa: 11.739886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6146458
• LogD (pH = 7.4): 1.8462306
• Log P: 1.8502527
• 摩尔折射率: 89.6765 cm^3
• 极化性: 30.843405 Å^3
• 极化表面积: 66.06 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: 0.7
• LOG S: -1.86
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3