1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 570100
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(n(Cc2c([nH]nc2C)C)cnc1c1ccccc1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C)F
• InChI: InChI=1S/C22H21FN4O/c1-14-19(15(2)26-25-14)12-27-13-24-21(16-7-5-4-6-8-16)22(27)18-11-17(23)9-10-20(18)28-3/h4-11,13H,12H2,1-3H3,(H,25,26)
• InChIKey: GBQHIXRVPIDSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-fluoro-2-methoxyphenyl)-4-phenylimidazole
• 别名: 4-{[5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.06636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8787491
• LogD (pH = 7.4): 4.021152
• Log P: 4.023373
• 摩尔折射率: 108.4082 cm^3
• 极化性: 42.91129 Å^3
• 极化表面积: 55.73 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: 3.57
• LOG S: -4.99
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5