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

• ChemBase编号: 840589
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12c(nn(c1CCN(C2)Cc1n[nH]cc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1n[nH]cc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O3/c1-3-29-21(27)20-18-14-25(13-16-8-10-22-23-16)11-9-19(18)26(24-20)12-15-4-6-17(28-2)7-5-15/h4-8,10H,3,9,11-14H2,1-2H3,(H,22,23)
• InChIKey: HECKHNMAUKCDBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1626322
• LogD (pH = 7.4): 2.2947829
• Log P: 2.296757
• 摩尔折射率: 122.0571 cm^3
• 极化性: 41.77834 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5