{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 659611
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ncccc1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1ccccn1
• InChI: InChI=1S/C22H32N4O2S/c1-25(15-20-9-5-6-12-23-20)16-21-13-24-22(29(27,28)17-19-10-11-19)26(21)14-18-7-3-2-4-8-18/h5-6,9,12-13,18-19H,2-4,7-8,10-11,14-17H2,1H3
• InChIKey: MSACFHXCOXSSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.044961
• LogD (pH = 7.4): 3.0989954
• Log P: 3.0997307
• 摩尔折射率: 115.3441 cm^3
• 极化性: 45.758907 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.52
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9