2-(2-phenyl-1H-imidazol-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 767101
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C22H21N5O/c28-21(17-26-15-13-23-22(26)19-10-5-2-6-11-19)25-20(16-27-14-7-12-24-27)18-8-3-1-4-9-18/h1-15,20H,16-17H2,(H,25,28)
• InChIKey: QVJGILFFCLMHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.139011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.449242
• LogD (pH = 7.4): 2.9930713
• Log P: 3.01176
• 摩尔折射率: 129.0898 cm^3
• 极化性: 41.985733 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7