5-[2-(butan-2-yloxy)phenyl]-1-propyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 787935
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12nc([nH]c1cnn2CCC)c1c(OC(CC)C)cccc1
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1ccccc1OC(CC)C
• InChI: InChI=1S/C17H22N4O/c1-4-10-21-17-14(11-18-21)19-16(20-17)13-8-6-7-9-15(13)22-12(3)5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H,19,20)
• InChIKey: BZIBUEUHDIYWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(butan-2-yloxy)phenyl]-1-propyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-propyl-5-[2-(sec-butoxy)phenyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-sec-butoxyphenyl)-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.999602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7247295
• LogD (pH = 7.4): 3.7310596
• Log P: 3.7407117
• 摩尔折射率: 108.6028 cm^3
• 极化性: 34.55805 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6