3,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 433019
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(cc(c1)OC)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H25N3O3/c1-14-8-6-7-9-21(14)25-16(3)20(13-23-25)15(2)24-22(26)17-10-18(27-4)12-19(11-17)28-5/h6-13,15H,1-5H3,(H,24,26)
• InChIKey: IEDACLJKLTZATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 3,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.201631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6719754
• LogD (pH = 7.4): 3.6720679
• Log P: 3.672069
• 摩尔折射率: 110.5435 cm^3
• 极化性: 42.071114 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.83
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4