methyl 3-(2,4-dichloro-5-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase编号: 426788
• 分子式: C14H12Cl2FN3O2
• 平均质量: 344.1683832
• 单一同位素质量: 343.02906022
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)OC)c1c(cc(c(c1)F)Cl)Cl
• Canonical SMILES: COC(=O)N1CCc2c(C1)c(n[nH]2)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2FN3O2/c1-22-14(21)20-3-2-12-8(6-20)13(19-18-12)7-4-11(17)10(16)5-9(7)15/h4-5H,2-3,6H2,1H3,(H,18,19)
• InChIKey: XKNQDMXZZZQKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,4-dichloro-5-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC传统名: methyl 3-(2,4-dichloro-5-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• 别名: methyl 3-(2,4-dichloro-5-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

理论计算性质

JChem

• Acid pKa: 13.66894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1800222
• LogD (pH = 7.4): 3.1800663
• Log P: 3.1800673
• 摩尔折射率: 82.0706 cm^3
• 极化性: 32.018265 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.84
• LOG S: -4.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2