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

• ChemBase编号: 561234
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12nc(c3n[nH]c(c3)CC(C)C)[nH]c1cnn2Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H22N6O/c1-12(2)8-14-9-15(24-23-14)18-21-16-10-20-25(19(16)22-18)11-13-6-4-5-7-17(13)26-3/h4-7,9-10,12H,8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: FZDGHNJTDUCRPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.054158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4303436
• LogD (pH = 7.4): 3.3582895
• Log P: 3.4336548
• 摩尔折射率: 122.3901 cm^3
• 极化性: 39.03557 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.5
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 6