2-(2-hydroxyethyl)-6-[2-(propan-2-yloxy)propanoyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 658518
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)C(OC(C)C)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)C(OC(C)C)C
• InChI: InChI=1S/C14H23N3O4/c1-9(2)21-10(3)13(19)16-5-4-11-12(8-16)15-17(6-7-18)14(11)20/h9-10,15,18H,4-8H2,1-3H3
• InChIKey: QGQOAGVOLGQXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[2-(propan-2-yloxy)propanoyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-(2-isopropoxypropanoyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-(2-isopropoxypropanoyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0924085
• LogD (pH = 7.4): -1.0924085
• Log P: -1.0924085
• 摩尔折射率: 88.9316 cm^3
• 极化性: 29.766602 Å^3
• 极化表面积: 82.11 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: 0.15
• LOG S: -2.81
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 5