1-(5-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 655483
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1n(cc(c1)C(=O)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H20F2N4O/c1-12(27)13-7-15(25(2)9-13)10-26-6-5-18-19(11-26)24-20(23-18)16-4-3-14(21)8-17(16)22/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,24)
• InChIKey: DQPPHYLXDBIJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 11.794222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9199053
• LogD (pH = 7.4): 2.4125235
• Log P: 2.4246886
• 摩尔折射率: 110.4136 cm^3
• 极化性: 37.6295 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.17
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4