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

• ChemBase编号: 694459
• 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)c1ccsc1
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C14H14N4O3S2/c1-9-6-13(17-21-9)14-11-7-18(4-2-12(11)15-16-14)23(19,20)10-3-5-22-8-10/h3,5-6,8H,2,4,7H2,1H3,(H,15,16)
• InChIKey: SSCXGLMJGNNJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.136487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5499429
• LogD (pH = 7.4): 1.5498708
• Log P: 1.5499487
• 摩尔折射率: 87.6965 cm^3
• 极化性: 34.25533 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