3-methyl-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 460758
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c([nH]c(n1)c1cc3c(cc1C)OCO3)c(nn2CC(C)C)C
• Canonical SMILES: CC(Cn1nc(c2c1nc([nH]2)c1cc2OCOc2cc1C)C)C
• InChI: InChI=1S/C17H20N4O2/c1-9(2)7-21-17-15(11(4)20-21)18-16(19-17)12-6-14-13(5-10(12)3)22-8-23-14/h5-6,9H,7-8H2,1-4H3,(H,18,19)
• InChIKey: QTXIIYJOMOVYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-methyl-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-isobutyl-3-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.207793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2027178
• LogD (pH = 7.4): 3.2291646
• Log P: 3.2354753
• 摩尔折射率: 108.3194 cm^3
• 极化性: 34.32408 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.96
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3