3-methyl-1-(2-methylphenyl)-5-(oxan-4-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 563423
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c([nH]c(n2)C2CCOCC2)c(nn1c1c(C)cccc1)C
• Canonical SMILES: Cc1ccccc1n1nc(c2c1nc([nH]2)C1CCOCC1)C
• InChI: InChI=1S/C17H20N4O/c1-11-5-3-4-6-14(11)21-17-15(12(2)20-21)18-16(19-17)13-7-9-22-10-8-13/h3-6,13H,7-10H2,1-2H3,(H,18,19)
• InChIKey: GPBIXQPMHRAMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)-5-(oxan-4-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-methyl-1-(2-methylphenyl)-5-(oxan-4-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-methyl-1-(2-methylphenyl)-5-(tetrahydro-2H-pyran-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.12
• LOG S: -4.02
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.436959
• LogD (pH = 7.4): 2.5425162
• Log P: 2.5451975
• 摩尔折射率: 86.3564 cm^3
• 极化性: 33.678833 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.937282
• 质子受体: 3
• 质子供体: 1