methyl 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 736831
• 分子式: C13H14ClN5O3
• 平均质量: 323.73496
• 单一同位素质量: 323.07851701
• SMILES: c12c(NC(=O)CC2c2c(n(nc2C)C)Cl)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H14ClN5O3/c1-5-8(11(14)19(2)18-5)6-4-7(20)15-12-9(6)10(16-17-12)13(21)22-3/h6H,4H2,1-3H3,(H2,15,16,17,20)
• InChIKey: MBOCWGLRTJRQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.9866986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39688158
• LogD (pH = 7.4): 0.3012416
• Log P: 0.39852977
• 摩尔折射率: 91.7243 cm^3
• 极化性: 29.590643 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 3