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

• ChemBase编号: 721734
• 分子式: C23H18N4O2
• 平均质量: 382.41462
• 单一同位素质量: 382.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2cnccc2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C23H18N4O2/c28-22(16-7-4-11-24-13-16)23(29)27-12-10-20-19(14-27)21(26-25-20)18-9-3-6-15-5-1-2-8-17(15)18/h1-9,11,13H,10,12,14H2,(H,25,26)
• InChIKey: PUTVUCCZWPGGGO-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-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 13.985515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6921577
• LogD (pH = 7.4): 2.6955783
• Log P: 2.6956222
• 摩尔折射率: 110.5263 cm^3
• 极化性: 44.055824 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3