ethyl 1-(3-phenylpropyl)-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 366585
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccn1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ncccn1)CCCc1ccccc1
• InChI: InChI=1S/C24H27N5O3S/c1-2-32-23(31)22-19-16-28(21(30)17-33-24-25-12-7-13-26-24)15-11-20(19)29(27-22)14-6-10-18-8-4-3-5-9-18/h3-5,7-9,12-13H,2,6,10-11,14-17H2,1H3
• InChIKey: PBBLLZAIRWUUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-5-[(2-pyrimidinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.680498
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0510926
• LogD (pH = 7.4): 3.0511563
• Log P: 3.0511572
• 摩尔折射率: 140.459 cm^3
• 极化性: 48.95812 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -6.17
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8