({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 636579
• 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(Cc1c(ccs1)C)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1sccc1C
• InChI: InChI=1S/C21H26FN3O2S2/c1-15(2)29(26,27)21-23-11-18(13-24(4)14-20-16(3)9-10-28-20)25(21)12-17-7-5-6-8-19(17)22/h5-11,15H,12-14H2,1-4H3
• InChIKey: KHSDSABRTMSHDQ-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)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9043639
• LogD (pH = 7.4): 4.5412354
• Log P: 4.5601206
• 摩尔折射率: 116.1807 cm^3
• 极化性: 44.91269 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: 4.19
• LOG S: -3.35
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7