5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 315120
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cocc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n(cnc1c1ccccc1)Cc1ccoc1)C
• InChI: InChI=1S/C22H22N4O/c1-4-11-26-17(3)20(16(2)24-26)22-21(19-8-6-5-7-9-19)23-15-25(22)13-18-10-12-27-14-18/h4-10,12,14-15H,1,11,13H2,2-3H3
• InChIKey: ANVWUZURDNAQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1-(furan-3-ylmethyl)-4-phenylimidazole
• 别名: 1-allyl-4-[1-(3-furylmethyl)-4-phenyl-1H-imidazol-5-yl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9078617
• LogD (pH = 7.4): 4.031626
• Log P: 4.033514
• 摩尔折射率: 118.6207 cm^3
• 极化性: 42.950073 Å^3
• 极化表面积: 48.78 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: 3
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.47
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6