1-propyl-5-[3-(trifluoromethyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 560089
• 分子式: C14H13F3N4
• 平均质量: 294.2750296
• 单一同位素质量: 294.1092311
• SMILES: c12nc([nH]c1cnn2CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4/c1-2-6-21-13-11(8-18-21)19-12(20-13)9-4-3-5-10(7-9)14(15,16)17/h3-5,7-8H,2,6H2,1H3,(H,19,20)
• InChIKey: CORKSHMFKBNYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.292693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.45141
• LogD (pH = 7.4): 3.4751046
• Log P: 3.480326
• 摩尔折射率: 94.4219 cm^3
• 极化性: 27.506456 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.16
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3