5-(3-fluoro-5-methylphenyl)-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 578668
• 分子式: C14H15FN4
• 平均质量: 258.2941032
• 单一同位素质量: 258.12807472
• SMILES: c12nc([nH]c1cnn2C(C)C)c1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)c1nc2c([nH]1)cnn2C(C)C
• InChI: InChI=1S/C14H15FN4/c1-8(2)19-14-12(7-16-19)17-13(18-14)10-4-9(3)5-11(15)6-10/h4-8H,1-3H3,(H,17,18)
• InChIKey: ZXMIYROMEVDPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-5-methylphenyl)-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(3-fluoro-5-methylphenyl)-1-isopropyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(3-fluoro-5-methylphenyl)-1-isopropyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.242322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.127278
• LogD (pH = 7.4): 3.146889
• Log P: 3.1526535
• 摩尔折射率: 93.6006 cm^3
• 极化性: 27.910044 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.5
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2