(dicyclopropylmethyl)(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 423895
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C(C1CC1)C1CC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C(C1CC1)C1CC1)C)C
• InChI: InChI=1S/C23H33N3O2S/c1-17(2)14-26-21(15-25(3)22(19-9-10-19)20-11-12-20)13-24-23(26)29(27,28)16-18-7-5-4-6-8-18/h4-8,13,17,19-20,22H,9-12,14-16H2,1-3H3
• InChIKey: IODASIJHLBOMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: (dicyclopropylmethyl)(methyl){[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-1,1-dicyclopropyl-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3138762
• LogD (pH = 7.4): 3.9065804
• Log P: 4.2062955
• 摩尔折射率: 117.6346 cm^3
• 极化性: 46.656097 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: 4.33
• LOG S: -2.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9