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

• ChemBase编号: 853654
• 分子式: C14H14N4O3S2
• 平均质量: 350.41596
• 单一同位素质量: 350.05073233
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1noc(c1)C)c1sccc1
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H14N4O3S2/c1-9-7-12(17-21-9)14-10-8-18(5-4-11(10)15-16-14)23(19,20)13-3-2-6-22-13/h2-3,6-7H,4-5,8H2,1H3,(H,15,16)
• InChIKey: MDHZQNXWOUELGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.136482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7159388
• LogD (pH = 7.4): 1.7158669
• Log P: 1.7159446
• 摩尔折射率: 86.8564 cm^3
• 极化性: 34.263027 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: 2.23
• LOG S: -3.66
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2