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

• ChemBase编号: 440513
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)NC(=O)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H32N4O4/c1-4-35-27(33)26-24-18-30(17-21-5-9-22(10-6-21)28-19(2)32)15-14-25(24)31(29-26)16-13-20-7-11-23(34-3)12-8-20/h5-12H,4,13-18H2,1-3H3,(H,28,32)
• InChIKey: HGFOXQCSPNQZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-acetamidophenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-acetamidophenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[4-(acetylamino)benzyl]-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: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.517769
• LogD (pH = 7.4): 3.3991456
• Log P: 3.4374726
• 摩尔折射率: 148.5099 cm^3
• 极化性: 51.602695 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: 3.84
• LOG S: -6.11
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7