2-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-sulfamoylbenzamide

• ChemBase编号: 585156
• 分子式: C14H15FN4O3S
• 平均质量: 338.3573032
• 单一同位素质量: 338.08488958
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15FN4O3S/c15-11-5-4-9(23(16,21)22)7-10(11)14(20)18-13-8-17-12-3-1-2-6-19(12)13/h4-5,7-8H,1-3,6H2,(H,18,20)(H2,16,21,22)
• InChIKey: MCUDTWODRMOLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.519952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13896862
• LogD (pH = 7.4): 0.77048886
• Log P: 0.80299675
• 摩尔折射率: 83.0076 cm^3
• 极化性: 31.337185 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.13
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 3