1-butyl-5-(2-fluoro-6-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 515688
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c12c([nH]c(n1)c1c(F)cccc1OC)c(nn2CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1nc([nH]2)c1c(F)cccc1OC)C
• InChI: InChI=1S/C16H19FN4O/c1-4-5-9-21-16-14(10(2)20-21)18-15(19-16)13-11(17)7-6-8-12(13)22-3/h6-8H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: WNTZHRHIWHRIIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.395349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1557155
• LogD (pH = 7.4): 3.1268823
• Log P: 3.163447
• 摩尔折射率: 104.3203 cm^3
• 极化性: 32.28235 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.86
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5