1-(2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 719791
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c12nc(c3c(n4nc(cc4C)C)ccc(c3)F)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C17H17FN6/c1-4-23-17-14(9-19-23)20-16(21-17)13-8-12(18)5-6-15(13)24-11(3)7-10(2)22-24/h5-9H,4H2,1-3H3,(H,20,21)
• InChIKey: BUONNDLKHVCSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(2-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-4-fluorophenyl)-3,5-dimethylpyrazole
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1-ethyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.049522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6206043
• LogD (pH = 7.4): 2.6307316
• Log P: 2.6394072
• 摩尔折射率: 112.2435 cm^3
• 极化性: 34.911007 Å^3
• 极化表面积: 64.32 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: 4.03
• LOG S: -5.0
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7