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

• ChemBase编号: 569971
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CCc1nc(no1)c1ccncc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N6O4/c25-10-9-24-18(27)13-5-8-23(11-14(13)21-24)16(26)2-1-15-20-17(22-28-15)12-3-6-19-7-4-12/h3-4,6-7,21,25H,1-2,5,8-11H2
• InChIKey: PYHLXSLCOQFUSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.8483787
• Log P: -0.8483717
• 摩尔折射率: 121.4355 cm^3
• 极化性: 37.655457 Å^3
• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.523904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84892803

Provided by Chembridge

• Log P: 0.15
• LOG S: -3.44
• 极化表面积: 130.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2