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

• ChemBase编号: 624275
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(c2n(c3cc(ccc3OC)OC)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)n1ccnc1c1c(=O)n(n(c1C)C)c1ccccc1)OC
• InChI: InChI=1S/C22H22N4O3/c1-15-20(22(27)26(24(15)2)16-8-6-5-7-9-16)21-23-12-13-25(21)18-14-17(28-3)10-11-19(18)29-4/h5-14H,1-4H3
• InChIKey: NKTFTXGMMZNMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[1-(2,5-dimethoxyphenyl)imidazol-2-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7114115
• LogD (pH = 7.4): 2.7124138
• Log P: 2.7124264
• 摩尔折射率: 121.2209 cm^3
• 极化性: 42.684635 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5