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

• ChemBase编号: 446543
• 分子式: C15H14ClN5OS
• 平均质量: 347.82256
• 单一同位素质量: 347.06075877
• SMILES: c12c(NC(=O)CC2c2c(n(nc2C)C)Cl)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2c1cccs1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H14ClN5OS/c1-7-11(14(16)21(2)20-7)8-6-10(22)17-15-12(8)13(18-19-15)9-4-3-5-23-9/h3-5,8H,6H2,1-2H3,(H2,17,18,19,22)
• InChIKey: VHYVETRYSKCWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.84385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.018948
• LogD (pH = 7.4): 2.00445
• Log P: 2.019426
• 摩尔折射率: 101.7251 cm^3
• 极化性: 34.614037 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.5
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2