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

• ChemBase编号: 425752
• 分子式: C22H27N3O2S2
• 平均质量: 429.59868
• 单一同位素质量: 429.15446912
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1Cc2c(scc2)CC1)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCc2c(C1)ccs2)C
• InChI: InChI=1S/C22H27N3O2S2/c1-17(2)29(26,27)22-23-14-20(25(22)12-8-18-6-4-3-5-7-18)16-24-11-9-21-19(15-24)10-13-28-21/h3-7,10,13-14,17H,8-9,11-12,15-16H2,1-2H3
• InChIKey: NSNZZRHPCSCSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.144637
• LogD (pH = 7.4): 4.231322
• Log P: 4.232547
• 摩尔折射率: 119.0981 cm^3
• 极化性: 46.26593 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6