2-(2-hydroxyethyl)-6-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 677999
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1cc3c(cc1C)OCO3)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C17H21N3O4/c1-11-6-15-16(24-10-23-15)7-12(11)8-19-3-2-13-14(9-19)18-20(4-5-21)17(13)22/h6-7,18,21H,2-5,8-10H2,1H3
• InChIKey: SVEUBPCKSMGPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1487184
• LogD (pH = 7.4): 0.22432284
• Log P: 0.37379944
• 摩尔折射率: 99.9664 cm^3
• 极化性: 33.95816 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.88
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4