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

• ChemBase编号: 313495
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccn1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ncccn1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H25N5O4S/c1-3-32-22(30)21-18-14-27(20(29)15-33-23-24-10-4-11-25-23)12-9-19(18)28(26-21)13-16-5-7-17(31-2)8-6-16/h4-8,10-11H,3,9,12-15H2,1-2H3
• InChIKey: FJLCHEXWKJIBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[2-(pyrimidin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1601915
• LogD (pH = 7.4): 2.1602552
• Log P: 2.160256
• 摩尔折射率: 137.5662 cm^3
• 极化性: 47.89239 Å^3
• 极化表面积: 99.44 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: 8
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.88
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6