1-(4-fluorobenzenesulfonyl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine

• ChemBase编号: 348788
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: S(=O)(=O)(N1C(C(=O)N2Cc3c([nH]cn3)CC2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H19FN4O3S/c18-12-3-5-13(6-4-12)26(24,25)22-8-1-2-16(22)17(23)21-9-7-14-15(10-21)20-11-19-14/h3-6,11,16H,1-2,7-10H2,(H,19,20)
• InChIKey: PUKODHDXEMRPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzenesulfonyl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• IUPAC传统名: 1-(4-fluorobenzenesulfonyl)-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• 别名: 5-{1-[(4-fluorophenyl)sulfonyl]prolyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20715655
• LogD (pH = 7.4): 0.30746964
• Log P: 0.32414037
• 摩尔折射率: 93.5549 cm^3
• 极化性: 36.273846 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.76
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2