{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 404127
• 分子式: C21H35N5O2S
• 平均质量: 421.5999
• 单一同位素质量: 421.25114639
• SMILES: c1(n(c(cn1)CN(C(c1c(nn(c1C)C)C)C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C21H35N5O2S/c1-15-20(17(3)25(5)23-15)16(2)24(4)14-19-12-22-21(29(6,27)28)26(19)13-18-10-8-7-9-11-18/h12,16,18H,7-11,13-14H2,1-6H3
• InChIKey: FODSIJAWJKRWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(methyl)[1-(trimethylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.311176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.144887
• LogD (pH = 7.4): 2.4722583
• Log P: 2.4785314
• 摩尔折射率: 129.2276 cm^3
• 极化性: 45.802803 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.64
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6