{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 750657
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(Cc1ccncc1)CC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C22H34N4O2S/c1-3-5-15-26-20(18-25(4-2)17-19-11-13-23-14-12-19)16-24-22(26)29(27,28)21-9-7-6-8-10-21/h11-14,16,21H,3-10,15,17-18H2,1-2H3
• InChIKey: UYYWAKADUFYBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.350562
• LogD (pH = 7.4): 3.7472293
• Log P: 3.755565
• 摩尔折射率: 117.7327 cm^3
• 极化性: 46.485107 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -1.46
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7