N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 708768
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)CCC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCCS(=O)(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C18H19FN4O2S/c1-2-10-26(24,25)21-12-16-22-17(13-6-5-7-14(19)11-13)18(23-16)15-8-3-4-9-20-15/h3-9,11,21H,2,10,12H2,1H3,(H,22,23)
• InChIKey: AJVGSWOQKZYEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propane-1-sulfonamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.429348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2840736
• LogD (pH = 7.4): 2.3095922
• Log P: 2.3102977
• 摩尔折射率: 96.7198 cm^3
• 极化性: 40.463463 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.73
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6