5-(3-fluoro-4-methoxyphenyl)-1-propyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 597339
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: c12nc([nH]c1cnn2CCC)c1cc(c(cc1)OC)F
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C14H15FN4O/c1-3-6-19-14-11(8-16-19)17-13(18-14)9-4-5-12(20-2)10(15)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
• InChIKey: XIYIVSYCOPQHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.31545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5572073
• LogD (pH = 7.4): 2.5825133
• Log P: 2.5875082
• 摩尔折射率: 95.1278 cm^3
• 极化性: 28.67105 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.28
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4