5-(2,4-difluoro-3-methoxyphenyl)-1-propyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 578033
• 分子式: C14H14F2N4O
• 平均质量: 292.2839664
• 单一同位素质量: 292.11356753
• SMILES: c12nc(c3c(c(c(cc3)F)OC)F)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C14H14F2N4O/c1-3-6-20-14-10(7-17-20)18-13(19-14)8-4-5-9(15)12(21-2)11(8)16/h4-5,7H,3,6H2,1-2H3,(H,18,19)
• InChIKey: VAWDDLWGYXJGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.833726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.717795
• LogD (pH = 7.4): 2.716299
• Log P: 2.73021
• 摩尔折射率: 95.3442 cm^3
• 极化性: 28.394938 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: 3.58
• LOG S: -4.39
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4