N-(2-hydroxyethyl)-5-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 759387
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nn2c(c1)CN(Cc1cc3oc(=O)cc(c3cc1)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H22N4O4/c1-13-8-19(26)28-18-9-14(2-3-16(13)18)11-23-5-6-24-15(12-23)10-17(22-24)20(27)21-4-7-25/h2-3,8-10,25H,4-7,11-12H2,1H3,(H,21,27)
• InChIKey: ZFKNDGSPVZIFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[(4-methyl-2-oxochromen-7-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4380782
• LogD (pH = 7.4): 0.69063413
• Log P: 0.695025
• 摩尔折射率: 115.6932 cm^3
• 极化性: 39.201633 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5