{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine

• ChemBase编号: 521470
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(C(C1CC1)C1CC1)C)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(C1CC1)C1CC1)C)C
• InChI: InChI=1S/C23H33N3O2S/c1-17(2)16-29(27,28)23-24-13-21(26(23)14-18-7-5-4-6-8-18)15-25(3)22(19-9-10-19)20-11-12-20/h4-8,13,17,19-20,22H,9-12,14-16H2,1-3H3
• InChIKey: HQBLSGJITYYSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-1,1-dicyclopropyl-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3189328
• LogD (pH = 7.4): 3.9091883
• Log P: 4.2062955
• 摩尔折射率: 117.6346 cm^3
• 极化性: 46.65876 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: 4.53
• LOG S: -3.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9