1-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 658135
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12nc([nH]c1cnn2CCCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCCn1ncc2c1nc([nH]2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N4O2/c1-2-3-6-20-16-12(10-17-20)18-15(19-16)11-4-5-13-14(9-11)22-8-7-21-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
• InChIKey: NSOOQAMXIROHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.330144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5289018
• LogD (pH = 7.4): 2.5553226
• Log P: 2.5601788
• 摩尔折射率: 104.0066 cm^3
• 极化性: 32.642246 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.88
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4