2-{5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

• ChemBase编号: 463711
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)n(cnc1c1ccccc1)CC(=O)N
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1n(cnc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C22H21N5O/c1-15-11-16(2)20(18(12-15)27-10-6-9-25-27)22-21(17-7-4-3-5-8-17)24-14-26(22)13-19(23)28/h3-12,14H,13H2,1-2H3,(H2,23,28)
• InChIKey: VCOBPUCRCHUOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{5-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-4-phenylimidazol-1-yl}acetamide
• 别名: 2-{5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.17247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.282103
• LogD (pH = 7.4): 3.459507
• Log P: 3.462456
• 摩尔折射率: 110.0383 cm^3
• 极化性: 44.62462 Å^3
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.58
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 5