1-methyl-5-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 720609
• 分子式: C17H12N4O
• 平均质量: 288.30338
• 单一同位素质量: 288.10111102
• SMILES: c12nc([nH]c1cnn2C)c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C17H12N4O/c1-21-17-13(9-18-21)19-16(20-17)12-7-4-6-11-10-5-2-3-8-14(10)22-15(11)12/h2-9H,1H3,(H,19,20)
• InChIKey: LEOGCBOSBLJGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-methyl-5-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-dibenzo[b,d]furan-4-yl-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.866246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.887177
• LogD (pH = 7.4): 2.8881907
• Log P: 2.9011486
• 摩尔折射率: 104.3444 cm^3
• 极化性: 34.82471 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.22
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 2