1-[(3-fluorophenyl)methyl]-5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 616087
• 分子式: C19H15FN4O3
• 平均质量: 366.3458032
• 单一同位素质量: 366.11281858
• SMILES: c12nc(c3c(cc4c(c3)OCO4)OC)[nH]c1cnn2Cc1cc(F)ccc1
• Canonical SMILES: COc1cc2OCOc2cc1c1nc2c([nH]1)cnn2Cc1cccc(c1)F
• InChI: InChI=1S/C19H15FN4O3/c1-25-15-7-17-16(26-10-27-17)6-13(15)18-22-14-8-21-24(19(14)23-18)9-11-3-2-4-12(20)5-11/h2-8H,9-10H2,1H3,(H,22,23)
• InChIKey: GZWWXPZUTNPONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(3-fluorobenzyl)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.990215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0411382
• LogD (pH = 7.4): 3.046045
• Log P: 3.0558844
• 摩尔折射率: 116.2347 cm^3
• 极化性: 37.070835 Å^3
• 极化表面积: 74.19 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.89
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6