1-(thiophen-2-ylmethyl)-5-(2,3,6-trifluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 762916
• 分子式: C15H9F3N4S
• 平均质量: 334.3189696
• 单一同位素质量: 334.05000197
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1c1nc2c([nH]1)cnn2Cc1cccs1)F)F
• InChI: InChI=1S/C15H9F3N4S/c16-9-3-4-10(17)13(18)12(9)14-20-11-6-19-22(15(11)21-14)7-8-2-1-5-23-8/h1-6H,7H2,(H,20,21)
• InChIKey: ADBVVUSMHXHWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-ylmethyl)-5-(2,3,6-trifluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(thiophen-2-ylmethyl)-5-(2,3,6-trifluorophenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(2-thienylmethyl)-5-(2,3,6-trifluorophenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.256099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.783579
• LogD (pH = 7.4): 3.739269
• Log P: 3.7886074
• 摩尔折射率: 101.3273 cm^3
• 极化性: 30.203733 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6