1-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-3-yl)sulfonyl]pyrrolidine

• ChemBase编号: 795039
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: S(=O)(=O)(c1c(C(=O)N2Cc3c([nH]cn3)CC2)scc1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N4O3S2/c20-15(18-7-3-11-12(9-18)17-10-16-11)14-13(4-8-23-14)24(21,22)19-5-1-2-6-19/h4,8,10H,1-3,5-7,9H2,(H,16,17)
• InChIKey: AFEFCFJNGQFQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-3-yl)sulfonyl]pyrrolidine
• IUPAC传统名: 1-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-3-ylsulfonyl)pyrrolidine
• 别名: 5-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46920985
• LogD (pH = 7.4): 0.04530094
• Log P: 0.06196313
• 摩尔折射率: 91.6547 cm^3
• 极化性: 35.099003 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: -0.17
• LOG S: -3.04
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2