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

• ChemBase编号: 707330
• 分子式: C16H13FN4OS
• 平均质量: 328.3640232
• 单一同位素质量: 328.07941028
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)cnn2Cc1cccs1)F
• InChI: InChI=1S/C16H13FN4OS/c1-22-13-6-2-5-11(17)14(13)15-19-12-8-18-21(16(12)20-15)9-10-4-3-7-23-10/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: NOZMOZLLVUWGFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.503145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3388426
• LogD (pH = 7.4): 3.3166633
• Log P: 3.3455324
• 摩尔折射率: 107.3577 cm^3
• 极化性: 33.25999 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: 3.61
• LOG S: -4.67
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6