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

• ChemBase编号: 422471
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1oc2c(c1C)cccc2
• Canonical SMILES: O=C1CC(c2oc3c(c2C)cccc3)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C21H18N4O2/c1-12-14-7-3-4-8-16(14)27-20(12)15-10-17(26)23-21-18(15)19(24-25(21)2)13-6-5-9-22-11-13/h3-9,11,15H,10H2,1-2H3,(H,23,26)
• InChIKey: CZZANJFFSRJQRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7672899
• LogD (pH = 7.4): 2.7843647
• Log P: 2.7845883
• 摩尔折射率: 113.4303 cm^3
• 极化性: 40.693787 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.53
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 2