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

• ChemBase编号: 377673
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H20N4O/c28-22(14-16-8-11-24-12-9-16)27-13-10-21-20(15-27)23(26-25-21)19-7-3-5-17-4-1-2-6-18(17)19/h1-9,11-12H,10,13-15H2,(H,25,26)
• InChIKey: ACFMBDGWRXCXJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.702733
• LogD (pH = 7.4): 2.8144438
• Log P: 2.816129
• 摩尔折射率: 109.6362 cm^3
• 极化性: 44.0537 Å^3
• 极化表面积: 61.88 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: 3.09
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3