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

• ChemBase编号: 441097
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c12c(C(c3cc4c(OCCO4)cc3)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OCCO3)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C20H18N4O3/c25-19-10-15(14-1-2-17-18(9-14)27-8-7-26-17)16-11-22-24(20(16)23-19)12-13-3-5-21-6-4-13/h1-6,9,11,15H,7-8,10,12H2,(H,23,25)
• InChIKey: DTFWMBHRYOHVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-4-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 13.228949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3100653
• LogD (pH = 7.4): 1.4718776
• Log P: 1.4745262
• 摩尔折射率: 110.3993 cm^3
• 极化性: 37.50002 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.88
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3