3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 758404
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c2n(C3CS(=O)(=O)C=C3)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: Cc1c(c2nccn2C2C=CS(=O)(=O)C2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-13-16(18(23)22(20(13)2)14-6-4-3-5-7-14)17-19-9-10-21(17)15-8-11-26(24,25)12-15/h3-11,15H,12H2,1-2H3
• InChIKey: WIGMLAHQQHFXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-[1-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 14.613565
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4641092
• LogD (pH = 7.4): 0.46603432
• Log P: 0.46605894
• 摩尔折射率: 98.6587 cm^3
• 极化性: 37.9706 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.91
• 极化表面积: 78.89 Å^2
• 可自由旋转的化学键: 3