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

• ChemBase编号: 670429
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-29-23(28)22-20-16-25(14-18-9-6-10-19(27)13-18)12-11-21(20)26(24-22)15-17-7-4-3-5-8-17/h3-10,13,27H,2,11-12,14-16H2,1H3
• InChIKey: CVBLTUDMADKZEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.05

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.416335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1221268
• LogD (pH = 7.4): 3.7428036
• Log P: 3.765207
• 摩尔折射率: 124.4096 cm^3
• 极化性: 43.04133 Å^3
• 极化表面积: 67.59 Å^2