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

• ChemBase编号: 587381
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)N1CCCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c28-22(27-12-4-1-5-13-27)16-26-14-11-21-20(15-26)23(25-24-21)19-10-6-8-17-7-2-3-9-18(17)19/h2-3,6-10H,1,4-5,11-16H2,(H,24,25)
• InChIKey: BJCJFAKJLIWAOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1876274
• LogD (pH = 7.4): 2.707395
• Log P: 2.9413261
• 摩尔折射率: 112.6422 cm^3
• 极化性: 45.28536 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: 4.11
• LOG S: -5.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3