2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 610030
• 分子式: C17H14FN5O2S
• 平均质量: 371.3887632
• 单一同位素质量: 371.08522393
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)Nc2nccs2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H14FN5O2S/c18-11-3-1-2-10(8-11)14-12-9-23(6-4-13(12)21-22-14)16(25)15(24)20-17-19-5-7-26-17/h1-3,5,7-8H,4,6,9H2,(H,21,22)(H,19,20,24)
• InChIKey: ZOIZYTUFLCSTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.9349375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0895307
• LogD (pH = 7.4): 2.0884223
• Log P: 2.0896256
• 摩尔折射率: 95.5913 cm^3
• 极化性: 36.076744 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3