4-(2-chloro-4-fluorophenyl)-3-ethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 645681
• 分子式: C14H13ClFN3O
• 平均质量: 293.7239232
• 单一同位素质量: 293.07311795
• SMILES: c12c(C(c3c(cc(cc3)F)Cl)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: CCc1n[nH]c2c1C(CC(=O)N2)c1ccc(cc1Cl)F
• InChI: InChI=1S/C14H13ClFN3O/c1-2-11-13-9(6-12(20)17-14(13)19-18-11)8-4-3-7(16)5-10(8)15/h3-5,9H,2,6H2,1H3,(H2,17,18,19,20)
• InChIKey: IIYSIBZZSFFSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorophenyl)-3-ethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-chloro-4-fluorophenyl)-3-ethyl-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-chloro-4-fluorophenyl)-3-ethyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.758294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9090505
• LogD (pH = 7.4): 2.9095445
• Log P: 2.9095695
• 摩尔折射率: 76.0098 cm^3
• 极化性: 27.941483 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.24
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2