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

• ChemBase编号: 331436
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)OC)OCC)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(c(c1)OCC)OC)CCO
• InChI: InChI=1S/C21H29N3O5/c1-4-28-19-12-15(6-7-18(19)27-3)13-23-9-8-17-16(14-23)20(21(26)29-5-2)22-24(17)10-11-25/h6-7,12,25H,4-5,8-11,13-14H2,1-3H3
• InChIKey: ANYAZPGVHPFMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-ethoxy-4-methoxybenzyl)-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): 1.0686561
• LogD (pH = 7.4): 1.6783011
• Log P: 1.6956626
• 摩尔折射率: 121.7834 cm^3
• 极化性: 42.216846 Å^3
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.71
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 5