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

• ChemBase编号: 372683
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-2-29-23(28)22-20-16-25(14-18-8-10-19(27)11-9-18)13-12-21(20)26(24-22)15-17-6-4-3-5-7-17/h3-11,27H,2,12-16H2,1H3
• InChIKey: UTLWNUSUAZXHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4895525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9111714
• LogD (pH = 7.4): 3.7292619
• Log P: 3.765207
• 摩尔折射率: 124.4096 cm^3
• 极化性: 43.041294 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: 3.91
• LOG S: -5.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5