5-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

• ChemBase编号: 776786
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1(c(c2cc3c(non3)cc2)c(nc1)c1ccccc1)Cc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)Cn1cnc(c1c1ccc2c(c1)non2)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-3-28-15(2)18(12-24-28)13-27-14-23-21(16-7-5-4-6-8-16)22(27)17-9-10-19-20(11-17)26-29-25-19/h4-12,14H,3,13H2,1-2H3
• InChIKey: AIZPKXVTXGECQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole
• IUPAC传统名: 5-{3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-5-phenylimidazol-4-yl}-2,1,3-benzoxadiazole
• 别名: 5-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.521346
• LogD (pH = 7.4): 3.7337415
• Log P: 3.7374792
• 摩尔折射率: 123.1785 cm^3
• 极化性: 45.27171 Å^3
• 极化表面积: 74.56 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: 0
• Log P: 4.81
• LOG S: -6.11
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5