4-{2,5-dimethyl-3-[1-(oxan-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-pyrrol-1-yl}-4H-1,2,4-triazole

• ChemBase编号: 374565
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(c2n(cnc2c2ccccc2)CC2COCCC2)c(n(c(c1)C)n1cnnc1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)c1n(cnc1c1ccccc1)CC1CCCOC1
• InChI: InChI=1S/C23H26N6O/c1-17-11-21(18(2)29(17)28-15-25-26-16-28)23-22(20-8-4-3-5-9-20)24-14-27(23)12-19-7-6-10-30-13-19/h3-5,8-9,11,14-16,19H,6-7,10,12-13H2,1-2H3
• InChIKey: ZYXGBUQMGZUDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,5-dimethyl-3-[1-(oxan-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-pyrrol-1-yl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{2,5-dimethyl-3-[3-(oxan-3-ylmethyl)-5-phenylimidazol-4-yl]pyrrol-1-yl}-1,2,4-triazole
• 别名: 4-{2,5-dimethyl-3-[4-phenyl-1-(tetrahydro-2H-pyran-3-ylmethyl)-1H-imidazol-5-yl]-1H-pyrrol-1-yl}-4H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.14
• 极化表面积: 62.69 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4246355
• LogD (pH = 7.4): 1.6147933
• Log P: 1.6180208
• 摩尔折射率: 122.3907 cm^3
• 极化性: 46.742184 Å^3
• 极化表面积: 62.69 Å^2
• 可自由旋转的化学键: 4