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

• ChemBase编号: 726556
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c12c([nH]c(n1)C1CCOCC1)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)C1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C16H24N4O/c1-11-14-16(20(19-11)13-5-3-2-4-6-13)18-15(17-14)12-7-9-21-10-8-12/h12-13H,2-10H2,1H3,(H,17,18)
• InChIKey: JVNIRHRSSRVPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.043207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.000914
• LogD (pH = 7.4): 2.169474
• Log P: 2.173088
• 摩尔折射率: 92.8711 cm^3
• 极化性: 31.879433 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.62
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2