2-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 409784
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)F
• InChI: InChI=1S/C17H17FN6O/c1-25-8-7-23-6-5-19-17(23)15-21-14-10-20-24(16(14)22-15)11-12-3-2-4-13(18)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,21,22)
• InChIKey: MOINJXSSFNRSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(2-methoxyethyl)-1H-imidazole
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(2-methoxyethyl)imidazole
• 别名: 1-(3-fluorobenzyl)-5-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.965578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9633453
• LogD (pH = 7.4): 1.9349889
• Log P: 2.0260975
• 摩尔折射率: 122.865 cm^3
• 极化性: 34.3784 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6