N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(propylsulfamoyl)benzamide

• ChemBase编号: 579259
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(S(=O)(=O)NCCC)cc1
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H22N4O3S/c1-2-10-19-25(23,24)14-8-6-13(7-9-14)17(22)20-16-12-18-15-5-3-4-11-21(15)16/h6-9,12,19H,2-5,10-11H2,1H3,(H,20,22)
• InChIKey: HPTDTCLOLVHWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(propylsulfamoyl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(propylsulfamoyl)benzamide
• 别名: 4-[(propylamino)sulfonyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.790138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0974882
• LogD (pH = 7.4): 1.7330168
• Log P: 1.7633013
• 摩尔折射率: 96.9605 cm^3
• 极化性: 37.069126 Å^3
• 极化表面积: 93.09 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: 2.08
• LOG S: -3.62
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5