1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 629349
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1CCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CN1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-16-7-3-2-6-14(16)19-15-12-24(11-8-17(15)21-22-19)18(25)13-23-9-4-1-5-10-23/h2-3,6-7H,1,4-5,8-13H2,(H,21,22)
• InChIKey: CEPUWSLAXGOCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(piperidin-1-yl)ethanone
• 别名: 3-(2-fluorophenyl)-5-(1-piperidinylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.335523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27662852
• LogD (pH = 7.4): 1.4735755
• Log P: 2.0945513
• 摩尔折射率: 96.4084 cm^3
• 极化性: 37.426765 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.44
• 极化表面积: 52.23 Å^2