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

• ChemBase编号: 381411
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: n1c(c(n(c1)CCCc1nnn[nH]1)c1cc(cc(c1)C)F)c1ccccc1
• Canonical SMILES: Cc1cc(F)cc(c1)c1n(CCCc2[nH]nnn2)cnc1c1ccccc1
• InChI: InChI=1S/C20H19FN6/c1-14-10-16(12-17(21)11-14)20-19(15-6-3-2-4-7-15)22-13-27(20)9-5-8-18-23-25-26-24-18/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,23,24,25,26)
• InChIKey: OFVARZTTZDJHER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.269029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2788668
• LogD (pH = 7.4): 2.3752477
• Log P: 3.3259954
• 摩尔折射率: 104.5996 cm^3
• 极化性: 40.475216 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6