N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 4653
• 分子式: C21H16F2N4O3S
• 平均质量: 442.4385464
• 单一同位素质量: 442.09111783
• SMILES: O=C(c1c(F)c(NS(=O)(=O)CC)ccc1F)c1c2cc(cnc2[nH]c1)c1cnccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cccnc1)F
• InChI: InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
• InChIKey: ILXJWLWSYAWJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethanesulfonamide
• 别名: N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide

登记号

• PubChem SID: 99443471; 160968085
• PubChem CID: 24180720

理论计算性质

JChem

• Acid pKa: 7.2766457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2182434
• LogD (pH = 7.4): 1.971228
• Log P: 2.2782435
• 摩尔折射率: 110.4834 cm^3
• 极化性: 44.017124 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -5.09
• 溶解度: 3.59e-03 g/l

详细说明

DrugBank - DB07000

Drug information: experimental