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

• ChemBase编号: 699199
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C18H23N3O3/c1-2-24-18(23)17-15-13-20(12-14-6-4-3-5-7-14)9-8-16(15)21(19-17)10-11-22/h3-7,22H,2,8-13H2,1H3
• InChIKey: SKJGPSRRWSJBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzyl-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzyl-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-benzyl-1-(2-hydroxyethyl)-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): 0.5349415
• LogD (pH = 7.4): 1.5921167
• Log P: 1.6541971
• 摩尔折射率: 104.1084 cm^3
• 极化性: 35.313236 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: 2.11
• LOG S: -3.27
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5