{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 373219
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1cn(nc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H33N5O3S/c1-23(13-18-11-22-24(2)14-18)15-19-12-21-20(25(19)9-10-28-3)29(26,27)16-17-7-5-4-6-8-17/h11-12,14,17H,4-10,13,15-16H2,1-3H3
• InChIKey: KHXWLZWMSNLZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6845801
• LogD (pH = 7.4): 1.8339591
• Log P: 1.8362385
• 摩尔折射率: 126.0281 cm^3
• 极化性: 44.832024 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.52
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9