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

• ChemBase编号: 644134
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC(C)C)c1c(F)cccc1
• Canonical SMILES: CC(NC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C17H21FN4O/c1-11(2)19-16(23)10-22-8-7-15-13(9-22)17(21-20-15)12-5-3-4-6-14(12)18/h3-6,11H,7-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: QSUKGJNFOWWEFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.994295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7916392
• LogD (pH = 7.4): 1.7469006
• Log P: 1.7938921
• 摩尔折射率: 88.5371 cm^3
• 极化性: 34.394222 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.99
• LOG S: -4.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4