1-(2-hydroxyethyl)-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 437487
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c12c(CN(C(=O)Nc3cc4C(=O)OCc4cc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C16H16N4O4/c21-4-3-20-14-8-19(7-11(14)6-17-20)16(23)18-12-2-1-10-9-24-15(22)13(10)5-12/h1-2,5-6,21H,3-4,7-9H2,(H,18,23)
• InChIKey: WYUUZXYKHLUFRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.916007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.012875641
• LogD (pH = 7.4): 0.0129247345
• Log P: 0.012926634
• 摩尔折射率: 98.2114 cm^3
• 极化性: 31.856142 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.83
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3