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

• ChemBase编号: 636601
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c12c([nH]c(n1)C1COCC1)c(nn2CC(C)C)C
• Canonical SMILES: CC(Cn1nc(c2c1nc([nH]2)C1COCC1)C)C
• InChI: InChI=1S/C13H20N4O/c1-8(2)6-17-13-11(9(3)16-17)14-12(15-13)10-4-5-18-7-10/h8,10H,4-7H2,1-3H3,(H,14,15)
• InChIKey: MKUXTEIKNDJZEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.844987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2075243
• LogD (pH = 7.4): 1.3262835
• Log P: 1.3294595
• 摩尔折射率: 80.8461 cm^3
• 极化性: 27.085136 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.6
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3