({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 324548
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC#C)CC=C)Cc1c(F)cccc1
• Canonical SMILES: C=CCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CC#C
• InChI: InChI=1S/C20H24FN3O2S/c1-5-11-23(12-6-2)15-18-13-22-20(27(25,26)16(3)4)24(18)14-17-9-7-8-10-19(17)21/h1,6-10,13,16H,2,11-12,14-15H2,3-4H3
• InChIKey: IJWPMJYIEVCLFS-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)(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.286984
• LogD (pH = 7.4): 3.3675475
• Log P: 3.3686776
• 摩尔折射率: 106.3799 cm^3
• 极化性: 40.918724 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.5
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9