2-(4-methoxyphenoxy)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 430384
• 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)COc1ccc(cc1)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-7-5-6-8-21(15)25-17(3)20(13-23-25)16(2)24-22(26)14-28-19-11-9-18(27-4)10-12-19/h5-13,16H,14H2,1-4H3,(H,24,26)
• InChIKey: STSNVMPWWCTOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4923759
• LogD (pH = 7.4): 3.4924679
• Log P: 3.4924693
• 摩尔折射率: 109.3719 cm^3
• 极化性: 42.290314 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.89
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6