4-(6-methoxynaphthalen-2-yl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 793774
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(C(c3cc4c(cc(cc4)OC)cc3)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1CC(=O)Nc2c1cnn2Cc1ccncc1
• InChI: InChI=1S/C23H20N4O2/c1-29-19-5-4-16-10-18(3-2-17(16)11-19)20-12-22(28)26-23-21(20)13-25-27(23)14-15-6-8-24-9-7-15/h2-11,13,20H,12,14H2,1H3,(H,26,28)
• InChIKey: RVIKBSBXCKFDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxynaphthalen-2-yl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(6-methoxynaphthalen-2-yl)-1-(pyridin-4-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-methoxy-2-naphthyl)-1-(pyridin-4-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.228957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6287382
• LogD (pH = 7.4): 2.7905505
• Log P: 2.793199
• 摩尔折射率: 122.3553 cm^3
• 极化性: 43.200592 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4