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

• ChemBase编号: 568084
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-3-4-13(16-8-18-12(2)24-16)7-17(11)25(22,23)21-6-5-14-15(9-21)20-10-19-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20)
• InChIKey: MTCVTBYOTLHRDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06994041
• LogD (pH = 7.4): 0.5749271
• Log P: 0.59089583
• 摩尔折射率: 93.557 cm^3
• 极化性: 37.27537 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: 1.28
• LOG S: -2.9
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2