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

• ChemBase编号: 822487
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c([nH]c(n1)c1c(cc3c(c1)OCO3)OC)c(nn2c1ccccc1)C
• Canonical SMILES: COc1cc2OCOc2cc1c1[nH]c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C19H16N4O3/c1-11-17-19(23(22-11)12-6-4-3-5-7-12)21-18(20-17)13-8-15-16(26-10-25-15)9-14(13)24-2/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: VPHVDGOFWOUBKJ-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-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.767856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9686682
• LogD (pH = 7.4): 2.9619665
• Log P: 2.978038
• 摩尔折射率: 105.4555 cm^3
• 极化性: 38.067772 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: 3.83
• LOG S: -5.01
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 5