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

• ChemBase编号: 795340
• 分子式: C18H14F2N4O
• 平均质量: 340.3267664
• 单一同位素质量: 340.11356753
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C18H14F2N4O/c1-25-15-8-3-2-5-11(15)10-24-18-14(9-21-24)22-17(23-18)16-12(19)6-4-7-13(16)20/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: RLNVOGBPTNAJMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.349073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.569766
• LogD (pH = 7.4): 3.5349538
• Log P: 3.575353
• 摩尔折射率: 110.6842 cm^3
• 极化性: 34.2684 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: 4.49
• LOG S: -5.52
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7