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

• ChemBase编号: 355492
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(ncc1)CC)C)C)c1c(C)cccc1
• Canonical SMILES: CCc1nccn1CC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C20H25N5O/c1-5-19-21-10-11-24(19)13-20(26)23-15(3)17-12-22-25(16(17)4)18-9-7-6-8-14(18)2/h6-12,15H,5,13H2,1-4H3,(H,23,26)
• InChIKey: DNYSAUIKMMSLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.754068
• LogD (pH = 7.4): 2.5613403
• Log P: 2.7366185
• 摩尔折射率: 103.3646 cm^3
• 极化性: 39.51636 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6