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

• ChemBase编号: 330785
• 分子式: C13H12N4O3S2
• 平均质量: 336.38938
• 单一同位素质量: 336.03508226
• SMILES: S(=O)(=O)(c1cc(c2oncc2)cs1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)nc[nH]2)c1scc(c1)c1ccno1
• InChI: InChI=1S/C13H12N4O3S2/c18-22(19,17-4-2-10-11(6-17)15-8-14-10)13-5-9(7-21-13)12-1-3-16-20-12/h1,3,5,7-8H,2,4,6H2,(H,14,15)
• InChIKey: DMGCOLNOBLGHRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.431977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19741157
• LogD (pH = 7.4): 0.3075337
• Log P: 0.32350168
• 摩尔折射率: 81.0734 cm^3
• 极化性: 32.519817 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.93
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2