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

• ChemBase编号: 549649
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: c12nc(c3c(n[nH]c3)c3cc(F)ccc3)[nH]c1cnn2C1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H17FN6/c19-12-5-3-4-11(8-12)16-14(9-20-24-16)17-22-15-10-21-25(18(15)23-17)13-6-1-2-7-13/h3-5,8-10,13H,1-2,6-7H2,(H,20,24)(H,22,23)
• InChIKey: OZYZBRXQMYFJAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.54813
• LogD (pH = 7.4): 3.5382748
• Log P: 3.5578105
• 摩尔折射率: 114.2568 cm^3
• 极化性: 36.87084 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.9
• LOG S: -4.98
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3