{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 597037
• 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(Cc1cnccc1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O2S/c1-25(14-20-8-5-11-23-12-20)16-21-13-24-22(29(27,28)17-19-9-10-19)26(21)15-18-6-3-2-4-7-18/h5,8,11-13,18-19H,2-4,6-7,9-10,14-17H2,1H3
• InChIKey: RWZNVBNTNDZCPM-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-3-ylmethyl)amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8022048
• LogD (pH = 7.4): 3.0147507
• Log P: 3.0182588
• 摩尔折射率: 115.8663 cm^3
• 极化性: 45.758068 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: -1.98
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9