5-[5-(3,5-dimethylbenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 574860
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1oncc1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1ccno1
• InChI: InChI=1S/C17H18N4O3S/c1-11-7-12(2)9-13(8-11)25(22,23)21-6-4-15-14(10-21)17(20-19-15)16-3-5-18-24-16/h3,5,7-9H,4,6,10H2,1-2H3,(H,19,20)
• InChIKey: GTPXZLRZITXXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3,5-dimethylbenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 5-[5-(3,5-dimethylbenzenesulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 5-[(3,5-dimethylphenyl)sulfonyl]-3-isoxazol-5-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.068284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1309245
• LogD (pH = 7.4): 2.1300306
• Log P: 2.130939
• 摩尔折射率: 95.7729 cm^3
• 极化性: 37.28885 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: 2.78
• LOG S: -4.19
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2