ethyl 5-[(3-hydroxyphenyl)methyl]-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 452350
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)CCCc1cccnc1
• InChI: InChI=1S/C24H28N4O3/c1-2-31-24(30)23-21-17-27(16-19-6-3-9-20(29)14-19)13-10-22(21)28(26-23)12-5-8-18-7-4-11-25-15-18/h3-4,6-7,9,11,14-15,29H,2,5,8,10,12-13,16-17H2,1H3
• InChIKey: RQHZJAAZFMYIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-hydroxyphenyl)methyl]-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-hydroxyphenyl)methyl]-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-hydroxybenzyl)-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.4163885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3651834
• LogD (pH = 7.4): 3.2532837
• Log P: 3.2807643
• 摩尔折射率: 131.6087 cm^3
• 极化性: 45.752487 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7