5-(ethanesulfonyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 710016
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)S(=O)(=O)CC
• InChI: InChI=1S/C15H19N3O3S/c1-3-22(19,20)18-8-7-13-14(10-18)17-15(16-13)11-5-4-6-12(9-11)21-2/h4-6,9H,3,7-8,10H2,1-2H3,(H,16,17)
• InChIKey: BSUIUYCHOUNMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.666616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49768215
• LogD (pH = 7.4): 0.70340943
• Log P: 0.7068619
• 摩尔折射率: 94.6402 cm^3
• 极化性: 33.720657 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.31
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3