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

• ChemBase编号: 660730
• 分子式: C18H14N6OS
• 平均质量: 362.40836
• 单一同位素质量: 362.0949801
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c2nsnc2ccc1
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1cccc2c1nsn2)c1ccccn1
• InChI: InChI=1S/C18H14N6OS/c1-24-18-15(17(21-24)12-6-2-3-8-19-12)11(9-14(25)20-18)10-5-4-7-13-16(10)23-26-22-13/h2-8,11H,9H2,1H3,(H,20,25)
• InChIKey: XWVQXXZVGNXPMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1621685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7994604
• LogD (pH = 7.4): 2.7994747
• Log P: 2.7994757
• 摩尔折射率: 109.7039 cm^3
• 极化性: 39.00362 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 2