{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine

• ChemBase编号: 782220
• 分子式: C22H40N4O2S
• 平均质量: 424.6436
• 单一同位素质量: 424.28719754
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN(CC)CC)C)CC1CCCCC1
• Canonical SMILES: CCN(CCN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)C)CC
• InChI: InChI=1S/C22H40N4O2S/c1-4-25(5-2)14-13-24(3)17-21-15-23-22(29(27,28)18-20-11-12-20)26(21)16-19-9-7-6-8-10-19/h15,19-20H,4-14,16-18H2,1-3H3
• InChIKey: LTFOZBMIRAVENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5501429
• LogD (pH = 7.4): 2.3236337
• Log P: 3.2437184
• 摩尔折射率: 120.9269 cm^3
• 极化性: 47.798985 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -1.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9