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

• ChemBase编号: 470137
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)CC#C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C21H26FN3O2S/c1-3-13-24(18-10-5-4-6-11-18)16-19-14-23-21(28(2,26)27)25(19)15-17-9-7-8-12-20(17)22/h1,7-9,12,14,18H,4-6,10-11,13,15-16H2,2H3
• InChIKey: XKYYXXQVSOVQSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.308872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5207474
• LogD (pH = 7.4): 3.327819
• Log P: 3.358937
• 摩尔折射率: 109.23 cm^3
• 极化性: 42.27874 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: 4.12
• LOG S: -2.27
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7