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

• ChemBase编号: 749053
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c([nH]c(n1)c1c(cc3c(c1)OCO3)OC)c(nn2Cc1cc(ccc1)C)C
• Canonical SMILES: COc1cc2OCOc2cc1c1nc2c([nH]1)c(nn2Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H20N4O3/c1-12-5-4-6-14(7-12)10-25-21-19(13(2)24-25)22-20(23-21)15-8-17-18(28-11-27-17)9-16(15)26-3/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: BDIKKNVZRCSBTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.870099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5423036
• LogD (pH = 7.4): 3.545105
• Log P: 3.557974
• 摩尔折射率: 125.651 cm^3
• 极化性: 40.91597 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: 4.16
• LOG S: -5.5
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 4