2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-imidazole

• ChemBase编号: 522322
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: c1(n(c(cn1)CN1Cc2c(scc2)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H23N3O3S2/c1-3-24(20,21)16-17-10-14(19(16)7-8-22-2)12-18-6-4-15-13(11-18)5-9-23-15/h5,9-10H,3-4,6-8,11-12H2,1-2H3
• InChIKey: XXNCUMZPTHESHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazole
• 别名: 5-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.53282
• LogD (pH = 7.4): 1.6027051
• Log P: 1.603673
• 摩尔折射率: 96.4382 cm^3
• 极化性: 37.494648 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5