5-(2,2-dimethyloxan-4-yl)-1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 533494
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)C1CC(OCC1)(C)C
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H21FN4O/c1-18(2)9-13(6-7-24-18)16-21-15-10-20-23(17(15)22-16)11-12-4-3-5-14(19)8-12/h3-5,8,10,13H,6-7,9,11H2,1-2H3,(H,21,22)
• InChIKey: WLLMWXXBYXSBOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.156752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6461575
• LogD (pH = 7.4): 2.803586
• Log P: 2.8067741
• 摩尔折射率: 101.1514 cm^3
• 极化性: 34.576794 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3