2-(ethanesulfonyl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 733004
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CS(=O)(=O)CC)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CS(=O)(=O)CC
• InChI: InChI=1S/C17H21N3O4S/c1-3-25(22,23)11-16(21)20-8-7-14-15(10-20)19-17(18-14)12-5-4-6-13(9-12)24-2/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: IMALCIAPWZCOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(ethanesulfonyl)-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(ethylsulfonyl)acetyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.511592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14803022
• LogD (pH = 7.4): 0.032828752
• Log P: 0.06874804
• 摩尔折射率: 104.5573 cm^3
• 极化性: 37.493492 Å^3
• 极化表面积: 92.36 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.84
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5