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

• ChemBase编号: 637908
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: c12nc([nH]c1cnn2CC(C)C)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1[nH]c2c(n1)n(nc2)CC(C)C)F)F
• InChI: InChI=1S/C15H16F2N4O/c1-8(2)7-21-15-10(6-18-21)19-14(20-15)12-11(22-3)5-4-9(16)13(12)17/h4-6,8H,7H2,1-3H3,(H,19,20)
• InChIKey: IKYLYSSEGUZXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.420815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.088801
• LogD (pH = 7.4): 3.0606093
• Log P: 3.095183
• 摩尔折射率: 99.8158 cm^3
• 极化性: 30.228565 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: 3.75
• LOG S: -4.64
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4