ethyl 1-(2-hydroxyethyl)-5-(naphthalen-1-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 732826
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ccc1)cccc2)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C22H25N3O3/c1-2-28-22(27)21-19-15-24(11-10-20(19)25(23-21)12-13-26)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,26H,2,10-15H2,1H3
• InChIKey: SRCXRXBBDGPHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-(naphthalen-1-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-(naphthalen-1-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-(1-naphthylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9812991
• LogD (pH = 7.4): 2.446658
• Log P: 2.643674
• 摩尔折射率: 120.5586 cm^3
• 极化性: 42.811363 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.27
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5