ethyl 5-(1H-imidazol-2-ylmethyl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 603541
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CCCc1cccnc1
• InChI: InChI=1S/C21H26N6O2/c1-2-29-21(28)20-17-14-26(15-19-23-9-10-24-19)12-7-18(17)27(25-20)11-4-6-16-5-3-8-22-13-16/h3,5,8-10,13H,2,4,6-7,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: LUXWWKNGGZTQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-imidazol-2-ylmethyl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-imidazol-2-ylmethyl)-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-imidazol-2-ylmethyl)-1-[3-(3-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.618196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6123628
• LogD (pH = 7.4): 1.5074925
• Log P: 1.5390261
• 摩尔折射率: 121.9096 cm^3
• 极化性: 41.97458 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.39
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7