ethyl 3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase编号: 383031
• 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)OCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-2-24-19(23)22-11-10-17-16(12-22)18(21-20-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,2,10-12H2,1H3,(H,20,21)
• InChIKey: WRMLIFBTHLVTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC传统名: ethyl 3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• 别名: ethyl 3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 13.984804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1754882
• LogD (pH = 7.4): 3.1755595
• Log P: 3.1755607
• 摩尔折射率: 93.4434 cm^3
• 极化性: 37.85143 Å^3
• 极化表面积: 58.22 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: 3.48
• LOG S: -4.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3