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

• ChemBase编号: 326643
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O3S/c1-3-30-22(29)21-18-14-26(13-17-7-8-20(31-17)24-15(2)28)11-9-19(18)27(25-21)12-16-6-4-5-10-23-16/h4-8,10H,3,9,11-14H2,1-2H3,(H,24,28)
• InChIKey: UAXBUQZHVXBIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[5-(acetylamino)-2-thienyl]methyl}-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.175698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.612162
• LogD (pH = 7.4): 2.2327044
• Log P: 2.2491596
• 摩尔折射率: 130.6624 cm^3
• 极化性: 45.12361 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.24
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6