({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 709818
• 分子式: C22H27FN4O2S
• 平均质量: 430.5387832
• 单一同位素质量: 430.18387534
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCc1ncccc1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C22H27FN4O2S/c1-17(2)30(28,29)22-25-14-20(27(22)15-18-8-4-5-10-21(18)23)16-26(3)13-11-19-9-6-7-12-24-19/h4-10,12,14,17H,11,13,15-16H2,1-3H3
• InChIKey: JJPPKCXAYIDFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4666533
• LogD (pH = 7.4): 3.2092032
• Log P: 3.23463
• 摩尔折射率: 116.2699 cm^3
• 极化性: 45.35245 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.69
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8