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

• ChemBase编号: 716998
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: n1c(c(n(c1)CCc1nnn[nH]1)c1cc(c(cc1)C)F)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1F)c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C19H17FN6/c1-13-7-8-15(11-16(13)20)19-18(14-5-3-2-4-6-14)21-12-26(19)10-9-17-22-24-25-23-17/h2-8,11-12H,9-10H2,1H3,(H,22,23,24,25)
• InChIKey: VZLBNUIOFLICJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.264535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9442666
• LogD (pH = 7.4): 2.0762248
• Log P: 3.0086837
• 摩尔折射率: 99.8446 cm^3
• 极化性: 38.630978 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5