5-{1-cyclohexyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-1H-imidazole

• ChemBase编号: 526538
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12c([nH]c(n1)c1n(cnc1)C)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1cncn1C)C1CCCCC1
• InChI: InChI=1S/C15H20N6/c1-10-13-15(21(19-10)11-6-4-3-5-7-11)18-14(17-13)12-8-16-9-20(12)2/h8-9,11H,3-7H2,1-2H3,(H,17,18)
• InChIKey: QLXWQFWUJSAHJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.606682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4203019
• LogD (pH = 7.4): 1.6500425
• Log P: 1.678995
• 摩尔折射率: 102.5103 cm^3
• 极化性: 31.631378 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.77
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2