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

• ChemBase编号: 372437
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O3S/c1-3-32-25(31)24-21-17-28(16-20-11-12-23(33-20)26-18(2)30)15-13-22(21)29(27-24)14-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12H,3,7,10,13-17H2,1-2H3,(H,26,30)
• InChIKey: DDDISOFSPALVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[5-(acetylamino)-2-thienyl]methyl}-1-(3-phenylpropyl)-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): 3.4970179
• LogD (pH = 7.4): 4.1014366
• Log P: 4.11859
• 摩尔折射率: 142.6975 cm^3
• 极化性: 49.600513 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 4.36
• LOG S: -6.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8