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

• ChemBase编号: 542924
• 分子式: C20H24FN3O2S2
• 平均质量: 421.5518632
• 单一同位素质量: 421.12939724
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1sccc1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1cccs1
• InChI: InChI=1S/C20H24FN3O2S2/c1-15(2)28(25,26)20-22-11-17(13-23(3)14-18-8-6-10-27-18)24(20)12-16-7-4-5-9-19(16)21/h4-11,15H,12-14H2,1-3H3
• InChIKey: RGSUEXXISJWAOF-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5839458
• LogD (pH = 7.4): 4.0364146
• Log P: 4.046699
• 摩尔折射率: 111.1395 cm^3
• 极化性: 43.159424 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: 3.74
• LOG S: -2.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7