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

• ChemBase编号: 464251
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12nc(c3n(ncc3)c3ccccc3)[nH]c1cnn2C1CCCC1
• Canonical SMILES: C1CCC(C1)n1ncc2c1nc([nH]2)c1ccnn1c1ccccc1
• InChI: InChI=1S/C18H18N6/c1-2-6-13(7-3-1)23-16(10-11-19-23)17-21-15-12-20-24(18(15)22-17)14-8-4-5-9-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H,21,22)
• InChIKey: QJJNUXQJCAVBRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.675353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0766356
• LogD (pH = 7.4): 3.063949
• Log P: 3.0836687
• 摩尔折射率: 113.828 cm^3
• 极化性: 36.55356 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: -5.3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3