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

• ChemBase编号: 357646
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c1-3-30-23(29)22-19-15-26(14-18-9-10-21(31-18)24-16(2)28)12-11-20(19)27(25-22)13-17-7-5-4-6-8-17/h4-10H,3,11-15H2,1-2H3,(H,24,28)
• InChIKey: KWNAMDFRMJREGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7562528
• LogD (pH = 7.4): 3.3678212
• Log P: 3.38536
• 摩尔折射率: 133.3415 cm^3
• 极化性: 45.998444 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.65
• LOG S: -5.67
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6