N-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 331155
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)CC#C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C18H29N3O2S/c1-5-11-20(16-9-7-6-8-10-16)14-17-12-19-18(24(4,22)23)21(17)13-15(2)3/h1,12,15-16H,6-11,13-14H2,2-4H3
• InChIKey: XAMIDMGKBMKUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• Acid pKa: 19.311184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8915379
• LogD (pH = 7.4): 2.70443
• Log P: 2.7360651
• 摩尔折射率: 98.1452 cm^3
• 极化性: 38.539948 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -1.77
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6