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

• ChemBase编号: 554245
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c12c(C(c3c(n(nc3C)C)Cl)CC(=O)N2)cnn1Cc1sccc1
• Canonical SMILES: O=C1CC(c2c(N1)n(nc2)Cc1cccs1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H16ClN5OS/c1-9-14(15(17)21(2)20-9)11-6-13(23)19-16-12(11)7-18-22(16)8-10-4-3-5-24-10/h3-5,7,11H,6,8H2,1-2H3,(H,19,23)
• InChIKey: NMYKAXMOFLMDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-thienylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.222488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9699181
• LogD (pH = 7.4): 1.9702284
• Log P: 1.9702331
• 摩尔折射率: 116.7895 cm^3
• 极化性: 35.052258 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3