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

• ChemBase编号: 816495
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnn[nH]1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C18H15FN6O/c1-26-15-9-13(19)7-8-14(15)18-17(12-5-3-2-4-6-12)20-11-25(18)10-16-21-23-24-22-16/h2-9,11H,10H2,1H3,(H,21,22,23,24)
• InChIKey: QBMHHHXGYWDGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9724226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8207672
• LogD (pH = 7.4): 1.1330472
• Log P: 2.0471237
• 摩尔折射率: 96.5672 cm^3
• 极化性: 37.616367 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5