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

• ChemBase编号: 561306
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)OC)[nH]c1cnn2C1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C19H20N6O/c1-26-14-8-6-12(7-9-14)17-15(10-20-24-17)18-22-16-11-21-25(19(16)23-18)13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H,20,24)(H,22,23)
• InChIKey: IIJRGDMOPIKOSI-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-(4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{1-cyclopentyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3-(4-methoxyphenyl)-1H-pyrazole
• 别名: 1-cyclopentyl-5-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.680524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2477412
• LogD (pH = 7.4): 3.237909
• Log P: 3.2574375
• 摩尔折射率: 120.5036 cm^3
• 极化性: 39.752075 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.89
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 4