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

• ChemBase编号: 412878
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c1(c(ncn1CCCc1nnn[nH]1)c1ccccc1)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C20H19FN6/c1-14-9-10-16(17(21)12-14)20-19(15-6-3-2-4-7-15)22-13-27(20)11-5-8-18-23-25-26-24-18/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,23,24,25,26)
• InChIKey: JQQQPIOPLPJABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.1561003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3153856
• LogD (pH = 7.4): 2.375544
• Log P: 3.4240294
• 摩尔折射率: 104.5996 cm^3
• 极化性: 40.479496 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: 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