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

• ChemBase编号: 559374
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(C(c3c4nsnc4ccc3)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1NC(=O)CC2c1cccc2c1nsn2)CC
• InChI: InChI=1S/C17H19N5OS/c1-3-10(4-2)22-17-13(9-18-22)12(8-15(23)19-17)11-6-5-7-14-16(11)21-24-20-14/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,19,23)
• InChIKey: FKXLFOHMDLZJHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4166017
• LogD (pH = 7.4): 3.4166486
• Log P: 3.4166498
• 摩尔折射率: 105.684 cm^3
• 极化性: 36.31448 Å^3
• 极化表面积: 72.7 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: 3.11
• LOG S: -4.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4