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

• ChemBase编号: 381251
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c2c(ncn2CCS(=O)(=O)C)c2ccccc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n(cnc1c1ccccc1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C20H24N4O2S/c1-5-11-24-16(3)18(15(2)22-24)20-19(17-9-7-6-8-10-17)21-14-23(20)12-13-27(4,25)26/h5-10,14H,1,11-13H2,2-4H3
• InChIKey: RGJCQMZDNBPQHS-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-(2-methanesulfonylethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1-(2-methanesulfonylethyl)-4-phenylimidazole
• 别名: 1-allyl-3,5-dimethyl-4-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7161314
• LogD (pH = 7.4): 1.8464793
• Log P: 1.848488
• 摩尔折射率: 119.5621 cm^3
• 极化性: 44.37535 Å^3
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.21
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 7