1-(butan-2-yl)-5-[2-(difluoromethoxy)phenyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 860885
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c12c([nH]c(n1)c1c(OC(F)F)cccc1)c(nn2C(CC)C)C
• Canonical SMILES: CCC(n1nc(c2c1nc([nH]2)c1ccccc1OC(F)F)C)C
• InChI: InChI=1S/C16H18F2N4O/c1-4-9(2)22-15-13(10(3)21-22)19-14(20-15)11-7-5-6-8-12(11)23-16(17)18/h5-9,16H,4H2,1-3H3,(H,19,20)
• InChIKey: MACAUFNIQZDWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-[2-(difluoromethoxy)phenyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-[2-(difluoromethoxy)phenyl]-3-methyl-1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-sec-butyl-5-[2-(difluoromethoxy)phenyl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.839922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9039247
• LogD (pH = 7.4): 3.9057481
• Log P: 3.9195096
• 摩尔折射率: 103.9306 cm^3
• 极化性: 32.04152 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: -5.0
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4