4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole

• ChemBase编号: 591919
• 分子式: C17H15FN4OS2
• 平均质量: 374.4556032
• 单一同位素质量: 374.06713134
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)SC)C1)c1c(F)cccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C17H15FN4OS2/c1-24-17-19-14(9-25-17)16(23)22-7-6-13-11(8-22)15(21-20-13)10-4-2-3-5-12(10)18/h2-5,9H,6-8H2,1H3,(H,20,21)
• InChIKey: BHXHEAQSAZMAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• IUPAC传统名: 4-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• 别名: 3-(2-fluorophenyl)-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.563938
• LogD (pH = 7.4): 3.5639706
• Log P: 3.5639713
• 摩尔折射率: 98.5765 cm^3
• 极化性: 37.697723 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2