N-(5-acetyl-2-ethoxyphenyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 695344
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12c(CN(C(=O)Nc3cc(C(=O)C)ccc3OCC)C2)cnn1CCO
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1Cc2c(C1)cnn2CCO)C(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-3-26-17-5-4-13(12(2)24)8-15(17)20-18(25)21-10-14-9-19-22(6-7-23)16(14)11-21/h4-5,8-9,23H,3,6-7,10-11H2,1-2H3,(H,20,25)
• InChIKey: XWWVFIMGFAGBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetyl-2-ethoxyphenyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-(5-acetyl-2-ethoxyphenyl)-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-(5-acetyl-2-ethoxyphenyl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.674382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21495531
• LogD (pH = 7.4): 0.214984
• Log P: 0.21500657
• 摩尔折射率: 109.2461 cm^3
• 极化性: 36.227 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.27
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6