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

• ChemBase编号: 362348
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O3/c1-2-29-22(28)21-19-15-25(13-17-4-3-5-18(27)12-17)11-8-20(19)26(24-21)14-16-6-9-23-10-7-16/h3-7,9-10,12,27H,2,8,11,13-15H2,1H3
• InChIKey: BSRXTHUXYRQPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.416355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.752767
• LogD (pH = 7.4): 2.5230513
• Log P: 2.5475345
• 摩尔折射率: 122.2527 cm^3
• 极化性: 42.14542 Å^3
• 极化表面积: 80.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.35
• 极化表面积: 80.48 Å^2