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

• ChemBase编号: 772472
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)CC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCS(=O)(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C17H17FN4O2S/c1-2-25(23,24)20-11-15-21-16(12-6-5-7-13(18)10-12)17(22-15)14-8-3-4-9-19-14/h3-10,20H,2,11H2,1H3,(H,21,22)
• InChIKey: OOQYKSSXDAJZAN-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}ethane-1-sulfonamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}ethanesulfonamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.568752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.761555
• LogD (pH = 7.4): 1.7871712
• Log P: 1.7877753
• 摩尔折射率: 92.1958 cm^3
• 极化性: 38.62212 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5