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

• ChemBase编号: 319306
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: c12c(nn(c1CCN(C2)Cc1c(ccc(c1)OC)OC)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cc(OC)ccc1OC)C(=O)OCC
• InChI: InChI=1S/C20H27N3O5/c1-4-28-20(25)19-16-13-22(8-7-17(16)23(21-19)9-10-24)12-14-11-15(26-2)5-6-18(14)27-3/h5-6,11,24H,4,7-10,12-13H2,1-3H3
• InChIKey: GESCNHPJKSKZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2,5-dimethoxyphenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2,5-dimethoxyphenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,5-dimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.818187
• LogD (pH = 7.4): 1.3263621
• Log P: 1.3388547
• 摩尔折射率: 117.0348 cm^3
• 极化性: 40.38006 Å^3
• 极化表面积: 86.05 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: 8
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.13
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 5