4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-phenyl-1,3-oxazole

• ChemBase编号: 578776
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12nc(c3nc(oc3)c3ccccc3)[nH]c1cnn2Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c1-27-18-10-6-5-9-15(18)12-26-20-16(11-22-26)23-19(25-20)17-13-28-21(24-17)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,23,25)
• InChIKey: JVVXPJZOMGIMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-phenyl-1,3-oxazole
• IUPAC传统名: 4-{1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-phenyl-1,3-oxazole
• 别名: 1-(2-methoxybenzyl)-5-(2-phenyl-1,3-oxazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.8515224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.639139
• LogD (pH = 7.4): 3.5293767
• Log P: 3.642461
• 摩尔折射率: 135.6904 cm^3
• 极化性: 41.209217 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.54
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6