4-phenyl-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butane-1,2-dione

• ChemBase编号: 693300
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C(=O)CCc1ccccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H20N4O2/c26-19(9-8-15-5-2-1-3-6-15)21(27)25-12-10-17-18(14-25)24-20(23-17)16-7-4-11-22-13-16/h1-7,11,13H,8-10,12,14H2,(H,23,24)
• InChIKey: XQFGHKXBAJLFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butane-1,2-dione
• IUPAC传统名: 4-phenyl-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butane-1,2-dione
• 别名: 1-oxo-4-phenyl-1-(2-pyridin-3-yl-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: 11.4497385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0420105
• LogD (pH = 7.4): 2.2083282
• Log P: 2.210953
• 摩尔折射率: 112.2156 cm^3
• 极化性: 39.545197 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.92
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5