2-(2-hydroxyethyl)-6-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 356411
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CC1CCN(CC1)C(C)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(2)20-6-3-14(4-7-20)11-17(24)21-8-5-15-16(12-21)19-22(9-10-23)18(15)25/h13-14,19,23H,3-12H2,1-2H3
• InChIKey: VZKVFMOVIOISPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[2-(1-isopropylpiperidin-4-yl)acetyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(1-isopropylpiperidin-4-yl)acetyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1465225
• LogD (pH = 7.4): -2.736401
• Log P: -0.8118239
• 摩尔折射率: 108.2857 cm^3
• 极化性: 37.181065 Å^3
• 极化表面积: 76.12 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.43
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 5