5-{2-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 485409
• 分子式: C19H16ClFN6
• 平均质量: 382.8219432
• 单一同位素质量: 382.11090044
• SMILES: c1(c2c(c(ccc2F)C)Cl)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1c1n(cnc1c1ccccc1)CCc1[nH]nnn1)Cl)C
• InChI: InChI=1S/C19H16ClFN6/c1-12-7-8-14(21)16(17(12)20)19-18(13-5-3-2-4-6-13)22-11-27(19)10-9-15-23-25-26-24-15/h2-8,11H,9-10H2,1H3,(H,23,24,25,26)
• InChIKey: IEOJGSOSDBQPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{2-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.0630145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6058192
• LogD (pH = 7.4): 2.6807554
• Log P: 3.7832165
• 摩尔折射率: 104.6494 cm^3
• 极化性: 40.510494 Å^3
• 极化表面积: 72.28 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: 3.32
• LOG S: -4.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5