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

• ChemBase编号: 349831
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: c12nc(c3c(n4nccc4)ccc(c3)F)[nH]c1cnn2C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]c2c(n1)n(nc2)C1CCCC1)n1cccn1
• InChI: InChI=1S/C18H17FN6/c19-12-6-7-16(24-9-3-8-20-24)14(10-12)17-22-15-11-21-25(18(15)23-17)13-4-1-2-5-13/h3,6-11,13H,1-2,4-5H2,(H,22,23)
• InChIKey: MBHOMVAKXFTGHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.040544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.289693
• LogD (pH = 7.4): 3.2975473
• Log P: 3.3063695
• 摩尔折射率: 114.1669 cm^3
• 极化性: 36.182915 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: 4.43
• LOG S: -5.44
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3