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

• ChemBase编号: 759736
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C(O)C
• InChI: InChI=1S/C19H19N3O2/c1-12(23)19(24)22-10-9-17-16(11-22)18(21-20-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,23H,9-11H2,1H3,(H,20,21)
• InChIKey: GGPZZEWSHHPRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 1-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.35704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9509053
• LogD (pH = 7.4): 1.9509764
• Log P: 1.9509777
• 摩尔折射率: 93.2673 cm^3
• 极化性: 37.775978 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2