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

• ChemBase编号: 459877
• 分子式: C21H26FN3O2S2
• 平均质量: 435.5784432
• 单一同位素质量: 435.14504731
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1sccc1)C)C)Cc1c(F)cccc1
• Canonical SMILES: CC(N(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)C)c1cccs1
• InChI: InChI=1S/C21H26FN3O2S2/c1-15(2)29(26,27)21-23-12-18(14-24(4)16(3)20-10-7-11-28-20)25(21)13-17-8-5-6-9-19(17)22/h5-12,15-16H,13-14H2,1-4H3
• InChIKey: URWRHWFBQVCEKD-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)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8128884
• LogD (pH = 7.4): 4.444681
• Log P: 4.4632745
• 摩尔折射率: 115.5583 cm^3
• 极化性: 44.99429 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.47
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7