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

• ChemBase编号: 662854
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c1(c2c([nH]nc2C)C)n(cnc1c1ccccc1)CC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)Cn1cnc(c1c1c(C)n[nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C23H22FN5O/c1-14-9-10-18(24)11-19(14)26-20(30)12-29-13-25-22(17-7-5-4-6-8-17)23(29)21-15(2)27-28-16(21)3/h4-11,13H,12H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: VDFMMEBOKADMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylimidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• 别名: 2-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.937417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7622166
• LogD (pH = 7.4): 3.8804893
• Log P: 3.882278
• 摩尔折射率: 116.7355 cm^3
• 极化性: 45.267426 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 5.94
• LOG S: -7.21
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5