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

• ChemBase编号: 473212
• 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)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-15-6-4-5-14(11-15)19-16-12-24(10-7-17(16)21-22-19)18(25)13-23-8-2-1-3-9-23/h4-6,11H,1-3,7-10,12-13H2,(H,21,22)
• InChIKey: DJQWLENIJYGZDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27869856
• LogD (pH = 7.4): 1.4718962
• Log P: 2.0945513
• 摩尔折射率: 96.4084 cm^3
• 极化性: 37.420807 Å^3
• 极化表面积: 52.23 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: 2.81
• LOG S: -3.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3