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

• ChemBase编号: 487191
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20(16-7-3-1-4-8-16)11-12-21(27)25-14-13-18-19(15-25)24-22(23-18)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,24)
• InChIKey: USVJLIUPDKLOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.73979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2038803
• LogD (pH = 7.4): 2.4355743
• Log P: 2.439599
• 摩尔折射率: 114.414 cm^3
• 极化性: 40.426376 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5