3-({5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 756949
• 分子式: C22H18FN7
• 平均质量: 399.4236232
• 单一同位素质量: 399.16077183
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc([nH]1)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1n(cnc1c1ccccc1)Cc1nnc([nH]1)C)n1cccn1
• InChI: InChI=1S/C22H18FN7/c1-15-26-20(28-27-15)13-29-14-24-21(16-6-3-2-4-7-16)22(29)18-12-17(23)8-9-19(18)30-11-5-10-25-30/h2-12,14H,13H2,1H3,(H,26,27,28)
• InChIKey: BJRYSCXRNHCRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.024085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5877502
• LogD (pH = 7.4): 2.7463572
• Log P: 2.749057
• 摩尔折射率: 113.8168 cm^3
• 极化性: 44.833405 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.57
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5