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

• ChemBase编号: 495406
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CCCc1cccnc1
• InChI: InChI=1S/C22H30N4O3/c1-5-29-20(27)19-17-15-25(21(28)22(2,3)4)13-10-18(17)26(24-19)12-7-9-16-8-6-11-23-14-16/h6,8,11,14H,5,7,9-10,12-13,15H2,1-4H3
• InChIKey: NFYBKDDKNVGCHU-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6058137
• LogD (pH = 7.4): 2.8807883
• Log P: 2.8862875
• 摩尔折射率: 122.9888 cm^3
• 极化性: 42.694614 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.55
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6