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

• ChemBase编号: 434378
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1ncccc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-2-33-26(32)25-22-19-29(24(31)14-13-21-12-6-7-16-27-21)18-15-23(22)30(28-25)17-8-11-20-9-4-3-5-10-20/h3-7,9-10,12,16H,2,8,11,13-15,17-19H2,1H3
• InChIKey: GHWQVAHCPAZVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-5-[3-(pyridin-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-5-[3-(pyridin-2-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-5-[3-(2-pyridinyl)propanoyl]-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): 3.1934159
• LogD (pH = 7.4): 3.2389603
• Log P: 3.2395754
• 摩尔折射率: 138.1855 cm^3
• 极化性: 48.594265 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -6.55
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8