4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 675566
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nc(c[nH]1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2/c1-4-28-18-12-10-16(11-13-18)19-14-23-21(24-19)20-15(2)25(3)26(22(20)27)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,23,24)
• InChIKey: QUGTZNIJWBXBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[4-(4-ethoxyphenyl)-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: 9.498544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3779585
• LogD (pH = 7.4): 3.3750238
• Log P: 3.378347
• 摩尔折射率: 109.2769 cm^3
• 极化性: 42.697758 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5