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

• ChemBase编号: 755449
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c23-11-9-18(24)22-10-8-17-16(12-22)19(21-20-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,23H,8-12H2,(H,20,21)
• InChIKey: RONSWLYRZDNBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.978589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6191539
• LogD (pH = 7.4): 1.6192251
• Log P: 1.6192262
• 摩尔折射率: 93.4728 cm^3
• 极化性: 37.775978 Å^3

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.44