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

• ChemBase编号: 422756
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H30N4O4S/c1-4-33-25(31)24-21-16-28(15-20-9-10-23(34-20)26-17(2)30)13-12-22(21)29(27-24)14-11-18-5-7-19(32-3)8-6-18/h5-10H,4,11-16H2,1-3H3,(H,26,30)
• InChIKey: LSCOGJTZARDJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[5-(acetylamino)-2-thienyl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8949528
• LogD (pH = 7.4): 3.4992054
• Log P: 3.51635
• 摩尔折射率: 144.5597 cm^3
• 极化性: 50.29375 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 3.9
• LOG S: -6.02
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7