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

• ChemBase编号: 518338
• 分子式: C13H12N4O3S2
• 平均质量: 336.38938
• 单一同位素质量: 336.03508226
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)nc[nH]2)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C13H12N4O3S2/c18-22(19,17-5-3-9-11(7-17)15-8-14-9)13-2-1-12(21-13)10-4-6-20-16-10/h1-2,4,6,8H,3,5,7H2,(H,14,15)
• InChIKey: UQBPJPJLEKPOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}thiophen-2-yl)-1,2-oxazole
• IUPAC传统名: 3-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}thiophen-2-yl)-1,2-oxazole
• 别名: 5-[(5-isoxazol-3-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): 0.26514518
• LogD (pH = 7.4): 0.77008903
• Log P: 0.78605694
• 摩尔折射率: 80.608 cm^3
• 极化性: 32.523605 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: 0.17
• LOG S: -1.79
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2