N-{2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}ethane-1-sulfonamide

• ChemBase编号: 330588
• 分子式: C17H23FN4O2S
• 平均质量: 366.4535232
• 单一同位素质量: 366.15257522
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C(CNS(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)NCC(N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C17H23FN4O2S/c1-3-25(23,24)19-10-12(2)22-8-7-15-16(11-22)21-17(20-15)13-5-4-6-14(18)9-13/h4-6,9,12,19H,3,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: XJTFGTYJQOLVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}ethane-1-sulfonamide
• IUPAC传统名: N-{2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}ethanesulfonamide
• 别名: N-{2-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.954575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43795967
• LogD (pH = 7.4): 1.1907479
• Log P: 1.2187786
• 摩尔折射率: 105.9346 cm^3
• 极化性: 37.845333 Å^3
• 极化表面积: 78.09 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: 2.06
• LOG S: -2.62
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5