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

• ChemBase编号: 434474
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(cnn1c1ccc(cc1)C)c1ccccc1)NC(=O)Cn1cnc(c1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1NC(=O)Cn1cnc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-16-8-10-19(11-9-16)27-22(20(12-24-27)18-6-4-3-5-7-18)25-21(28)14-26-13-17(2)23-15-26/h3-13,15H,14H2,1-2H3,(H,25,28)
• InChIKey: DZOUZALRSSVOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-1-yl)-N-[1-(4-methylphenyl)-4-phenyl-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4-methylimidazol-1-yl)-N-[2-(4-methylphenyl)-4-phenylpyrazol-3-yl]acetamide
• 别名: 2-(4-methyl-1H-imidazol-1-yl)-N-[1-(4-methylphenyl)-4-phenyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.628846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6571357
• LogD (pH = 7.4): 3.4026341
• Log P: 3.4578636
• 摩尔折射率: 110.6553 cm^3
• 极化性: 43.213352 Å^3
• 极化表面积: 64.74 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: 2.84
• LOG S: -4.34
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5