2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 585452
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12c([nH]nc2)CCN(C(=O)Cc2nc(sc2)SCC)C1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H16N4OS2/c1-2-19-13-15-10(8-20-13)5-12(18)17-4-3-11-9(7-17)6-14-16-11/h6,8H,2-5,7H2,1H3,(H,14,16)
• InChIKey: JMBYRZMQVVHJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6212821
• LogD (pH = 7.4): 1.6213866
• Log P: 1.6213892
• 摩尔折射率: 82.4451 cm^3
• 极化性: 30.989595 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3