(dicyclopropylmethyl)(methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 550861
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(C1CC1)C1CC1)C)CCc1ccccc1
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C23H33N3O2S/c1-17(2)29(27,28)23-24-15-21(26(23)14-13-18-7-5-4-6-8-18)16-25(3)22(19-9-10-19)20-11-12-20/h4-8,15,17,19-20,22H,9-14,16H2,1-3H3
• InChIKey: SWXQGCPPPLHGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)(methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: (dicyclopropylmethyl)(methyl){[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: (dicyclopropylmethyl){[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2830608
• LogD (pH = 7.4): 3.8761246
• Log P: 4.1762257
• 摩尔折射率: 117.7298 cm^3
• 极化性: 46.58169 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.23
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9