2-ethoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 841561
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O3/c1-3-23-11-16(21)20-9-8-14-15(10-20)19-17(18-14)12-4-6-13(22-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: JCHJUEZJHMFMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-(ethoxyacetyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6240352
• LogD (pH = 7.4): 0.8808942
• Log P: 0.88551235
• 摩尔折射率: 97.3688 cm^3
• 极化性: 33.982143 Å^3
• 极化表面积: 67.45 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: 1.87
• LOG S: -3.1
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5