5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 571064
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(nc([nH]2)c2cc3c(c(c2)OC)OCO3)n(nc1c1ccccc1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc2c([nH]1)c(nn2C)c1ccccc1
• InChI: InChI=1S/C19H16N4O3/c1-23-19-16(15(22-23)11-6-4-3-5-7-11)20-18(21-19)12-8-13(24-2)17-14(9-12)25-10-26-17/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: WMBSRRSBUGAPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-3-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-3-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.780144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.197533
• LogD (pH = 7.4): 3.2059526
• Log P: 3.221785
• 摩尔折射率: 116.1699 cm^3
• 极化性: 38.752506 Å^3
• 极化表面积: 74.19 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: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.4
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 3