5-(2-chloro-6-fluorophenyl)-1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 589307
• 分子式: C15H10ClFN4O
• 平均质量: 316.7175032
• 单一同位素质量: 316.05271686
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1c1nc2c([nH]1)cnn2Cc1ccco1)Cl
• InChI: InChI=1S/C15H10ClFN4O/c16-10-4-1-5-11(17)13(10)14-19-12-7-18-21(15(12)20-14)8-9-3-2-6-22-9/h1-7H,8H2,(H,19,20)
• InChIKey: TXDAQNNUFUCTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-fluorophenyl)-1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-chloro-6-fluorophenyl)-1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-chloro-6-fluorophenyl)-1-(2-furylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.556557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2470903
• LogD (pH = 7.4): 3.2289412
• Log P: 3.2546136
• 摩尔折射率: 101.2003 cm^3
• 极化性: 30.864143 Å^3
• 极化表面积: 59.64 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: 4.07
• LOG S: -4.99
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 3