2-(2-methyl-1H-imidazol-1-yl)-N-[4-(3-methylphenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 585675
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(cnn1c1ccccc1)c1cc(ccc1)C)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: Cc1cccc(c1)c1cnn(c1NC(=O)Cn1ccnc1C)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-16-7-6-8-18(13-16)20-14-24-27(19-9-4-3-5-10-19)22(20)25-21(28)15-26-12-11-23-17(26)2/h3-14H,15H2,1-2H3,(H,25,28)
• InChIKey: YOSMITDGOVIVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.627316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4462173
• LogD (pH = 7.4): 3.231177
• Log P: 3.449558
• 摩尔折射率: 110.5045 cm^3
• 极化性: 43.2136 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