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

• ChemBase编号: 753647
• 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(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C22H21N5O/c1-17(19-10-5-6-11-20(19)27-14-7-12-24-27)25-21(28)16-26-15-13-23-22(26)18-8-3-2-4-9-18/h2-15,17H,16H2,1H3,(H,25,28)
• InChIKey: QFXGRNLTLWKXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6623616
• LogD (pH = 7.4): 3.2061186
• Log P: 3.2248056
• 摩尔折射率: 119.2077 cm^3
• 极化性: 42.674995 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: 2.51
• LOG S: -4.05
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6