1-(4-fluoro-2-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-pyrazole

• ChemBase编号: 629612
• 分子式: C14H11FN6
• 平均质量: 282.2757432
• 单一同位素质量: 282.1029226
• SMILES: c12nc(c3c(n4nccc4)ccc(c3)F)[nH]c1cnn2C
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]c2c(n1)n(nc2)C)n1cccn1
• InChI: InChI=1S/C14H11FN6/c1-20-14-11(8-17-20)18-13(19-14)10-7-9(15)3-4-12(10)21-6-2-5-16-21/h2-8H,1H3,(H,18,19)
• InChIKey: KCJLUGJVPKUQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.056252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9333227
• LogD (pH = 7.4): 1.9431256
• Log P: 1.9516675
• 摩尔折射率: 97.7537 cm^3
• 极化性: 29.547918 Å^3
• 极化表面积: 64.32 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: 2.96
• LOG S: -3.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4