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

• ChemBase编号: 503458
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c12c([nH]n(c1=O)CCO)CN(CC1(O)CNCCC1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)CC1(O)CCCNC1
• InChI: InChI=1S/C14H24N4O3/c19-7-6-18-13(20)11-2-5-17(8-12(11)16-18)10-14(21)3-1-4-15-9-14/h15-16,19,21H,1-10H2
• InChIKey: PLGLNUBJHSSYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[(3-hydroxypiperidin-3-yl)methyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[(3-hydroxypiperidin-3-yl)methyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(3-hydroxypiperidin-3-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: 14.035431
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.1223927
• LogD (pH = 7.4): -4.542438
• Log P: -2.1525006
• 摩尔折射率: 90.6632 cm^3
• 极化性: 30.76516 Å^3
• 极化表面积: 88.07 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: 4
• Log P: -0.64
• LOG S: -2.12
• 极化表面积: 93.52 Å^2
• 可自由旋转的化学键: 4