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

• ChemBase编号: 508029
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]nc(c1)C)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)c1n(cnc1c1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H19FN4O/c1-14-11-16(25-24-14)12-26-13-23-20(15-7-4-3-5-8-15)21(26)17-9-6-10-18(27-2)19(17)22/h3-11,13H,12H2,1-2H3,(H,24,25)
• InChIKey: DFFAADZIAQIKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.809915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6196032
• LogD (pH = 7.4): 3.741961
• Log P: 3.743813
• 摩尔折射率: 103.136 cm^3
• 极化性: 41.148106 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: 3.76
• LOG S: -5.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5